------- FeSi.scf0 -------- --------- :ITE839:839. 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 = 2.85578 *10**21 V / m**2 V20 TOT/SRF= 2.47318 0.10902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42789 0.00000 0.00000 -1.42789 0.00000 0.00000 0.00000 -1.42789 0.00000 0.00000 -1.42789 0.00000 0.00000 0.00000 2.85578 0.00000 0.00000 2.85578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.06909 *10**21 V / m**2 V20 TOT/SRF= -2.65791 0.05520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53455 0.00000 0.00000 1.53455 0.00000 0.00000 0.00000 1.53455 0.00000 0.00000 1.53455 0.00000 0.00000 0.00000 -3.06909 0.00000 0.00000 -3.06909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.247 0.000 0.000 115.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.491 0.000 0.000 -186.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886063E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886063E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608887E-03 :DEN : DENSITY INTEGRALS = -5375.560393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601549 -3.1601549 -3.1601549 -3.1561687 -3.1454138 :EIG00006: -3.1454138 -3.1454138 -3.1417384 -3.1417384 -3.1403866 :EIG00011: -3.1403866 -3.1403866 -0.1815080 0.2046146 0.2046146 :EIG00016: 0.2046146 0.4030922 0.4030922 0.4030922 0.5095509 :EIG00021: 0.5095509 0.5095509 0.5369827 0.5568311 0.5568311 :EIG00026: 0.5733170 0.5733170 0.5733170 0.6172336 0.6172336 :EIG00031: 0.6172336 0.7208597 0.7208597 0.7208597 0.7311866 :EIG00036: 0.7311866 0.7852214 0.7852214 0.7852214 0.9735147 :EIG00041: 0.9735147 0.9735147 1.0150210 1.0150210 1.0597831 :EIG00046: 1.0597831 1.0597831 1.1729616 1.2530424 1.2530424 :EIG00051: 1.2530424 1.3937323 1.3937323 1.3937323 1.4904534 :EIG00056: 1.5381955 1.5426505 1.5426505 1.5426505 1.8747645 :EIG00061: 1.8747645 2.0495517 2.0495517 2.0495517 2.1077921 :EIG00066: 2.1496033 2.1496033 2.2019377 2.2019377 2.2019377 :EIG00071: 2.3174439 2.3174439 2.3174439 2.4748197 2.4748198 :EIG00076: 2.4748198 2.5107395 2.5107395 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227842 2.7227842 2.7227842 2.7764595 :EIG00086: 2.8885341 2.8885341 2.8885341 2.9033288 2.9310393 :EIG00091: 2.9310393 2.9310393 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568596 0.599142 2.00000000 :BAN00027: 27 0.571213 0.624012 2.00000000 :BAN00028: 28 0.572095 0.624981 2.00000000 :BAN00029: 29 0.600385 0.682819 2.00000000 :BAN00030: 30 0.613466 0.683828 2.00000000 :BAN00031: 31 0.617234 0.688516 2.00000000 :BAN00032: 32 0.653239 0.720860 2.00000000 :BAN00033: 33 0.670332 0.720860 2.00000000 :BAN00034: 34 0.670903 0.729749 2.00000000 :BAN00035: 35 0.691844 0.736787 2.00000000 :BAN00036: 36 0.692237 0.739502 2.00000000 :BAN00037: 37 0.746812 0.786016 0.00000000 :BAN00038: 38 0.751944 0.787464 0.00000000 :BAN00039: 39 0.776428 0.882807 0.00000000 :BAN00040: 40 0.776977 0.973515 0.00000000 :BAN00041: 41 0.898622 1.152181 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73950 :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 = 0.81588 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1712 0.0240 2.1533 4.2916 0.0000 1.4233 2.5921 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2242 0.4665 0.3719 6.1711 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.686832 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9166 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231667 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.376075734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.313009626 = 26.3016199985 sum_i Sigma_oo(i)*n(i)/2= 81.7913242333 *n/2= 81.9089473648 :EORB -1.05718628858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.749 0.000 0.000 -103.749 :1S 001: 1S -513.047551104 Ry :2S 001: 2S -58.980068549 Ry :2PP001: 2P* -50.681600130 Ry :2P 001: 2P -49.764231968 Ry :3S 001: 3S -5.641053503 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.339 0.000 0.000 178.339 :1S 002: 1S -130.049650360 Ry :2S 002: 2S -9.057435853 Ry :2PP002: 2P* -5.858494280 Ry :2P 002: 2P -5.811004743 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252451 0.000000 14883.087404 14889.339855 :RTO002: 2 7.325722 0.000000 1886.295010 1893.620732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0000870 for atom 1 spin 1) 0.0000606 :BIG check (qbig,qrms,qtot) 0.290D-04 0.467D-04 0.606D-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 6.63569 DISTAN 0.0000492 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000334 :REDuction and DMIX in Broyd: 1.0999 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.498 0.000 0.000 11.498 partial forces :FOR002: 2.ATOM 8.152 0.000 0.000 -8.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.638 6.638 6.638 partial forces :FCA002: 2.ATOM -4.707 -4.707 -4.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.638373041 6.638373041 6.638373041 partial forces :FGL002: 2.ATOM -4.706559143 -4.706559143 -4.706559143 partial forces ------- FeSi.scf0 -------- --------- :ITE840:840. 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 = 2.85540 *10**21 V / m**2 V20 TOT/SRF= 2.47285 0.10902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42770 0.00000 0.00000 -1.42770 0.00000 0.00000 0.00000 -1.42770 0.00000 0.00000 -1.42770 0.00000 0.00000 0.00000 2.85540 0.00000 0.00000 2.85540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.06912 *10**21 V / m**2 V20 TOT/SRF= -2.65794 0.05520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53456 0.00000 0.00000 1.53456 0.00000 0.00000 0.00000 1.53456 0.00000 0.00000 1.53456 0.00000 0.00000 0.00000 -3.06912 0.00000 0.00000 -3.06912 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 115.246 0.000 0.000 115.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.481 0.000 0.000 -186.481 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608864E-03 :DEN : DENSITY INTEGRALS = -5375.560570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601528 -3.1601528 -3.1601528 -3.1561666 -3.1454133 :EIG00006: -3.1454133 -3.1454133 -3.1417379 -3.1417379 -3.1403860 :EIG00011: -3.1403860 -3.1403860 -0.1815079 0.2046149 0.2046149 :EIG00016: 0.2046149 0.4030923 0.4030923 0.4030923 0.5095517 :EIG00021: 0.5095517 0.5095517 0.5369836 0.5568317 0.5568317 :EIG00026: 0.5733173 0.5733173 0.5733173 0.6172338 0.6172338 :EIG00031: 0.6172338 0.7208604 0.7208604 0.7208604 0.7311869 :EIG00036: 0.7311869 0.7852226 0.7852226 0.7852226 0.9735156 :EIG00041: 0.9735156 0.9735156 1.0150216 1.0150216 1.0597834 :EIG00046: 1.0597834 1.0597834 1.1729619 1.2530425 1.2530425 :EIG00051: 1.2530425 1.3937325 1.3937325 1.3937325 1.4904539 :EIG00056: 1.5381956 1.5426507 1.5426507 1.5426507 1.8747646 :EIG00061: 1.8747646 2.0495520 2.0495520 2.0495520 2.1077924 :EIG00066: 2.1496035 2.1496035 2.2019380 2.2019380 2.2019380 :EIG00071: 2.3174439 2.3174439 2.3174439 2.4748198 2.4748198 :EIG00076: 2.4748198 2.5107397 2.5107397 2.5434597 2.5434598 :EIG00081: 2.5434598 2.7227843 2.7227843 2.7227843 2.7764593 :EIG00086: 2.8885344 2.8885344 2.8885344 2.9033292 2.9310397 :EIG00091: 2.9310397 2.9310397 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568597 0.599142 2.00000000 :BAN00027: 27 0.571214 0.624013 2.00000000 :BAN00028: 28 0.572096 0.624981 2.00000000 :BAN00029: 29 0.600385 0.682820 2.00000000 :BAN00030: 30 0.613467 0.683828 2.00000000 :BAN00031: 31 0.617234 0.688517 2.00000000 :BAN00032: 32 0.653240 0.720860 2.00000000 :BAN00033: 33 0.670333 0.720860 2.00000000 :BAN00034: 34 0.670903 0.729749 2.00000000 :BAN00035: 35 0.691845 0.736788 2.00000000 :BAN00036: 36 0.692238 0.739503 2.00000000 :BAN00037: 37 0.746813 0.786017 0.00000000 :BAN00038: 38 0.751945 0.787464 0.00000000 :BAN00039: 39 0.776428 0.882808 0.00000000 :BAN00040: 40 0.776977 0.973516 0.00000000 :BAN00041: 41 0.898623 1.152182 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73950 :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 = 0.81588 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1712 0.0240 2.1533 4.2916 0.0000 1.4233 2.5921 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2242 0.4665 0.3719 6.1711 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.687145 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9166 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231672 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.376029432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.313009626 = 26.3016199985 sum_i Sigma_oo(i)*n(i)/2= 81.7913242333 *n/2= 81.9089473648 :EORB -1.05718628858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.747 0.000 0.000 -103.747 :1S 001: 1S -513.047548866 Ry :2S 001: 2S -58.980066321 Ry :2PP001: 2P* -50.681597882 Ry :2P 001: 2P -49.764229722 Ry :3S 001: 3S -5.641052384 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.331 0.000 0.000 178.331 :1S 002: 1S -130.049649317 Ry :2S 002: 2S -9.057435099 Ry :2PP002: 2P* -5.858493508 Ry :2P 002: 2P -5.811003972 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252454 0.000000 14883.087379 14889.339833 :RTO002: 2 7.325723 0.000000 1886.295007 1893.620730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000343 :DIS : CHARGE DISTANCE ( 0.0000808 for atom 1 spin 1) 0.0000576 :BIG check (qbig,qrms,qtot) 0.269D-04 0.439D-04 0.576D-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 0.0000477 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000323 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9679 Expected 1.0000 Next 0.5152 All 0.9672 :INFO : Bounds 0.258D-01 0.200D+00 0.194D+00 0.258D-01 :DIRM : MEMORY 1/8 RESCALE 3.553 RED 0.968 PRED 1.000 NEXT 0.515 :INFO : DMIXM and Projections 0.258D-01 0.515D+00 :DIRP : |BROYD|= 0.423D-03 |PRATT|= 0.192D-04 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.706D-04 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.499 0.000 0.000 11.499 partial forces :FOR002: 2.ATOM 8.150 0.000 0.000 -8.150 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.639 6.639 6.639 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 6.638950391 6.638950391 6.638950391 partial forces :FGL002: 2.ATOM -4.705404443 -4.705404443 -4.705404443 partial forces ------- FeSi.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84725 *10**21 V / m**2 V20 TOT/SRF= 2.46579 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42362 0.00000 0.00000 -1.42362 0.00000 0.00000 0.00000 -1.42362 0.00000 0.00000 -1.42362 0.00000 0.00000 0.00000 2.84725 0.00000 0.00000 2.84725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.06978 *10**21 V / m**2 V20 TOT/SRF= -2.65850 0.05522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53489 0.00000 0.00000 1.53489 0.00000 0.00000 0.00000 1.53489 0.00000 0.00000 1.53489 0.00000 0.00000 0.00000 -3.06978 0.00000 0.00000 -3.06978 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 115.224 0.000 0.000 115.224 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 0.1886184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608359E-03 :DEN : DENSITY INTEGRALS = -5375.564089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601104 -3.1601104 -3.1601104 -3.1561238 -3.1454053 :EIG00006: -3.1454053 -3.1454053 -3.1417298 -3.1417298 -3.1403776 :EIG00011: -3.1403776 -3.1403776 -0.1815044 0.2046199 0.2046199 :EIG00016: 0.2046199 0.4030947 0.4030947 0.4030947 0.5095671 :EIG00021: 0.5095671 0.5095671 0.5370018 0.5568449 0.5568449 :EIG00026: 0.5733221 0.5733221 0.5733221 0.6172367 0.6172367 :EIG00031: 0.6172367 0.7208730 0.7208730 0.7208730 0.7311893 :EIG00036: 0.7311893 0.7852459 0.7852459 0.7852459 0.9735337 :EIG00041: 0.9735337 0.9735337 1.0150341 1.0150341 1.0597867 :EIG00046: 1.0597867 1.0597867 1.1729668 1.2530435 1.2530435 :EIG00051: 1.2530435 1.3937356 1.3937356 1.3937356 1.4904642 :EIG00056: 1.5381964 1.5426562 1.5426562 1.5426562 1.8747663 :EIG00061: 1.8747663 2.0495588 2.0495588 2.0495588 2.1078000 :EIG00066: 2.1496084 2.1496084 2.2019444 2.2019444 2.2019444 :EIG00071: 2.3174451 2.3174451 2.3174451 2.4748202 2.4748202 :EIG00076: 2.4748202 2.5107438 2.5107438 2.5434601 2.5434601 :EIG00081: 2.5434601 2.7227864 2.7227864 2.7227864 2.7764568 :EIG00086: 2.8885395 2.8885395 2.8885395 2.9033373 2.9310466 :EIG00091: 2.9310466 2.9310466 ******************************************************** :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 0.568606 0.599147 2.00000000 :BAN00027: 27 0.571222 0.624027 2.00000000 :BAN00028: 28 0.572104 0.624996 2.00000000 :BAN00029: 29 0.600393 0.682822 2.00000000 :BAN00030: 30 0.613473 0.683829 2.00000000 :BAN00031: 31 0.617237 0.688526 2.00000000 :BAN00032: 32 0.653256 0.720873 2.00000000 :BAN00033: 33 0.670345 0.720873 2.00000000 :BAN00034: 34 0.670915 0.729751 2.00000000 :BAN00035: 35 0.691866 0.736798 2.00000000 :BAN00036: 36 0.692252 0.739520 2.00000000 :BAN00037: 37 0.746833 0.786034 0.00000000 :BAN00038: 38 0.751964 0.787482 0.00000000 :BAN00039: 39 0.776444 0.882823 0.00000000 :BAN00040: 40 0.776993 0.973534 0.00000000 :BAN00041: 41 0.898635 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73952 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4233 2.5922 2.1556 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2242 0.4665 0.3719 6.1710 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.693955 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7497 0.2189 0.9166 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231804 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375153997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.313009626 = 26.3016199985 sum_i Sigma_oo(i)*n(i)/2= 81.7913242333 *n/2= 81.9089473648 :EORB -1.05718628858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.708 0.000 0.000 -103.708 :1S 001: 1S -513.047506037 Ry :2S 001: 2S -58.980023130 Ry :2PP001: 2P* -50.681554340 Ry :2P 001: 2P -49.764186218 Ry :3S 001: 3S -5.641031213 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.145 0.000 0.000 178.145 :1S 002: 1S -130.049625513 Ry :2S 002: 2S -9.057417704 Ry :2PP002: 2P* -5.858475696 Ry :2P 002: 2P -5.810986187 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252527 0.000000 14883.086874 14889.339402 :RTO002: 2 7.325731 0.000000 1886.294936 1893.620667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6729299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000326 :DIS : CHARGE DISTANCE ( 0.0000702 for atom 1 spin 1) 0.0000514 :BIG check (qbig,qrms,qtot) 0.234D-04 0.387D-04 0.514D-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 6.63525 DISTAN 0.0000157 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000151 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.4044 Expected 0.5152 Next 0.9779 All 0.4585 :INFO : Bounds 0.517D-01 0.200D+00 0.102D+00 0.517D-01 :DIRM : MEMORY 2/8 RESCALE 3.744 RED 0.404 PRED 0.515 NEXT 0.978 :INFO : DMIXM and Projections 0.517D-01 0.978D+00 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.133D-04 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.651D-04 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.516 0.000 0.000 11.516 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 6.649 6.649 6.649 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 6.648765345 6.648765345 6.648765345 partial forces :FGL002: 2.ATOM -4.684042484 -4.684042484 -4.684042484 partial forces ------- FeSi.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84661 *10**21 V / m**2 V20 TOT/SRF= 2.46524 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 -1.42331 0.00000 0.00000 -1.42331 0.00000 0.00000 0.00000 -1.42331 0.00000 0.00000 -1.42331 0.00000 0.00000 0.00000 2.84661 0.00000 0.00000 2.84661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.06987 *10**21 V / m**2 V20 TOT/SRF= -2.65858 0.05522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53493 0.00000 0.00000 1.53493 0.00000 0.00000 0.00000 1.53493 0.00000 0.00000 1.53493 0.00000 0.00000 0.00000 -3.06987 0.00000 0.00000 -3.06987 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 115.219 0.000 0.000 115.219 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.239 0.000 0.000 -186.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608303E-03 :DEN : DENSITY INTEGRALS = -5375.563771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601124 -3.1601124 -3.1601124 -3.1561257 -3.1454102 :EIG00006: -3.1454102 -3.1454102 -3.1417347 -3.1417347 -3.1403825 :EIG00011: -3.1403825 -3.1403825 -0.1815038 0.2046204 0.2046204 :EIG00016: 0.2046204 0.4030943 0.4030943 0.4030943 0.5095665 :EIG00021: 0.5095665 0.5095665 0.5370003 0.5568436 0.5568436 :EIG00026: 0.5733192 0.5733192 0.5733192 0.6172343 0.6172343 :EIG00031: 0.6172343 0.7208701 0.7208701 0.7208701 0.7311849 :EIG00036: 0.7311849 0.7852437 0.7852437 0.7852437 0.9735334 :EIG00041: 0.9735334 0.9735334 1.0150331 1.0150331 1.0597848 :EIG00046: 1.0597848 1.0597848 1.1729664 1.2530426 1.2530426 :EIG00051: 1.2530426 1.3937361 1.3937361 1.3937361 1.4904647 :EIG00056: 1.5381962 1.5426563 1.5426563 1.5426563 1.8747666 :EIG00061: 1.8747666 2.0495594 2.0495594 2.0495594 2.1078003 :EIG00066: 2.1496092 2.1496092 2.2019453 2.2019453 2.2019453 :EIG00071: 2.3174452 2.3174452 2.3174452 2.4748202 2.4748202 :EIG00076: 2.4748202 2.5107447 2.5107447 2.5434599 2.5434599 :EIG00081: 2.5434599 2.7227863 2.7227863 2.7227863 2.7764569 :EIG00086: 2.8885392 2.8885392 2.8885392 2.9033378 2.9310470 :EIG00091: 2.9310470 2.9310470 ******************************************************** :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 0.568603 0.599144 2.00000000 :BAN00027: 27 0.571219 0.624025 2.00000000 :BAN00028: 28 0.572102 0.624994 2.00000000 :BAN00029: 29 0.600391 0.682819 2.00000000 :BAN00030: 30 0.613472 0.683825 2.00000000 :BAN00031: 31 0.617234 0.688523 2.00000000 :BAN00032: 32 0.653254 0.720870 2.00000000 :BAN00033: 33 0.670343 0.720870 2.00000000 :BAN00034: 34 0.670913 0.729747 2.00000000 :BAN00035: 35 0.691863 0.736794 2.00000000 :BAN00036: 36 0.692249 0.739517 2.00000000 :BAN00037: 37 0.746830 0.786032 0.00000000 :BAN00038: 38 0.751961 0.787480 0.00000000 :BAN00039: 39 0.776441 0.882821 0.00000000 :BAN00040: 40 0.776990 0.973533 0.00000000 :BAN00041: 41 0.898633 1.152190 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73952 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4233 2.5922 2.1556 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2242 0.4665 0.3719 6.1710 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.694528 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9166 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231832 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375322748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.313009626 = 26.3016199985 sum_i Sigma_oo(i)*n(i)/2= 81.7913242333 *n/2= 81.9089473648 :EORB -1.05718628858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.703 0.000 0.000 -103.703 :1S 001: 1S -513.047513319 Ry :2S 001: 2S -58.980029268 Ry :2PP001: 2P* -50.681560647 Ry :2P 001: 2P -49.764192510 Ry :3S 001: 3S -5.641035233 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.130 0.000 0.000 178.130 :1S 002: 1S -130.049621631 Ry :2S 002: 2S -9.057414506 Ry :2PP002: 2P* -5.858472455 Ry :2P 002: 2P -5.810982949 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252527 0.000000 14883.086920 14889.339447 :RTO002: 2 7.325705 0.000000 1886.294928 1893.620633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6728891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0000497 for atom 1 spin 1) 0.0000350 :BIG check (qbig,qrms,qtot) 0.166D-04 0.268D-04 0.350D-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 6.63520 DISTAN 0.0000123 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000116 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7762 Expected 0.9779 Next 0.4217 All 0.7661 :INFO : Bounds 0.675D-01 0.200D+00 0.237D+00 0.675D-01 :DIRM : MEMORY 3/8 RESCALE 3.841 RED 0.776 PRED 0.978 NEXT 0.422 :INFO : DMIXM and Projections 0.675D-01 0.422D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.140D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.572D-03 |PRATT|= 0.651D-04 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724264 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.516 0.000 0.000 11.516 partial forces :FOR002: 2.ATOM 8.109 0.000 0.000 -8.109 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.649 6.649 6.649 partial forces :FCA002: 2.ATOM -4.682 -4.682 -4.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.648765345 6.648765345 6.648765345 partial forces :FGL002: 2.ATOM -4.681733083 -4.681733083 -4.681733083 partial forces ------- FeSi.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84490 *10**21 V / m**2 V20 TOT/SRF= 2.46375 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 -1.42245 0.00000 0.00000 -1.42245 0.00000 0.00000 0.00000 -1.42245 0.00000 0.00000 -1.42245 0.00000 0.00000 0.00000 2.84490 0.00000 0.00000 2.84490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07017 *10**21 V / m**2 V20 TOT/SRF= -2.65884 0.05522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53508 0.00000 0.00000 1.53508 0.00000 0.00000 0.00000 1.53508 0.00000 0.00000 1.53508 0.00000 0.00000 0.00000 -3.07017 0.00000 0.00000 -3.07017 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 115.204 0.000 0.000 115.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.188 0.000 0.000 -186.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608129E-03 :DEN : DENSITY INTEGRALS = -5375.563076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601156 -3.1601156 -3.1601156 -3.1561289 -3.1454217 :EIG00006: -3.1454217 -3.1454217 -3.1417462 -3.1417462 -3.1403940 :EIG00011: -3.1403940 -3.1403940 -0.1815022 0.2046217 0.2046217 :EIG00016: 0.2046217 0.4030934 0.4030934 0.4030934 0.5095652 :EIG00021: 0.5095652 0.5095652 0.5369973 0.5568409 0.5568409 :EIG00026: 0.5733126 0.5733126 0.5733126 0.6172288 0.6172288 :EIG00031: 0.6172288 0.7208635 0.7208635 0.7208635 0.7311744 :EIG00036: 0.7311744 0.7852392 0.7852392 0.7852392 0.9735332 :EIG00041: 0.9735332 0.9735332 1.0150310 1.0150310 1.0597805 :EIG00046: 1.0597805 1.0597805 1.1729655 1.2530404 1.2530404 :EIG00051: 1.2530404 1.3937375 1.3937375 1.3937375 1.4904662 :EIG00056: 1.5381957 1.5426566 1.5426566 1.5426566 1.8747674 :EIG00061: 1.8747674 2.0495608 2.0495608 2.0495608 2.1078011 :EIG00066: 2.1496113 2.1496113 2.2019476 2.2019476 2.2019476 :EIG00071: 2.3174454 2.3174454 2.3174454 2.4748204 2.4748204 :EIG00076: 2.4748204 2.5107469 2.5107469 2.5434595 2.5434595 :EIG00081: 2.5434595 2.7227860 2.7227860 2.7227860 2.7764570 :EIG00086: 2.8885386 2.8885386 2.8885386 2.9033392 2.9310482 :EIG00091: 2.9310482 2.9310482 ******************************************************** :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 0.568597 0.599139 2.00000000 :BAN00027: 27 0.571213 0.624020 2.00000000 :BAN00028: 28 0.572096 0.624989 2.00000000 :BAN00029: 29 0.600385 0.682810 2.00000000 :BAN00030: 30 0.613468 0.683816 2.00000000 :BAN00031: 31 0.617229 0.688515 2.00000000 :BAN00032: 32 0.653249 0.720864 2.00000000 :BAN00033: 33 0.670337 0.720864 2.00000000 :BAN00034: 34 0.670907 0.729737 2.00000000 :BAN00035: 35 0.691858 0.736786 2.00000000 :BAN00036: 36 0.692242 0.739512 2.00000000 :BAN00037: 37 0.746824 0.786028 0.00000000 :BAN00038: 38 0.751956 0.787476 0.00000000 :BAN00039: 39 0.776434 0.882818 0.00000000 :BAN00040: 40 0.776983 0.973533 0.00000000 :BAN00041: 41 0.898628 1.152192 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81589 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1712 0.0240 2.1533 4.2916 0.0000 1.4233 2.5923 2.1556 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2242 0.4665 0.3719 6.1711 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.696166 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840994 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9165 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231902 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375702341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.313009626 = 26.3016199985 sum_i Sigma_oo(i)*n(i)/2= 81.7913242333 *n/2= 81.9089473648 :EORB -1.05718628858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.687 0.000 0.000 -103.687 :1S 001: 1S -513.047530756 Ry :2S 001: 2S -58.980043307 Ry :2PP001: 2P* -50.681575171 Ry :2P 001: 2P -49.764206990 Ry :3S 001: 3S -5.641044280 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.088 0.000 0.000 178.088 :1S 002: 1S -130.049611927 Ry :2S 002: 2S -9.057406333 Ry :2PP002: 2P* -5.858464193 Ry :2P 002: 2P -5.810974694 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252527 0.000000 14883.087028 14889.339555 :RTO002: 2 7.325645 0.000000 1886.294907 1893.620552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0000168 for atom 1 spin 1) 0.0000136 :BIG check (qbig,qrms,qtot) 0.560D-05 0.987D-05 0.136D-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 6.63505 DISTAN 0.0000102 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6308 Expected 0.4217 Next 0.7948 All 0.3704 :INFO : Bounds 0.135D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 4/8 RESCALE 3.494 RED 0.631 PRED 0.422 NEXT 0.795 :INFO : DMIXM and Projections 0.126D+00 0.795D+00 :DIRP : |BROYD|= 0.351D-04 |PRATT|= 0.195D-04 ANGLE= 15.3 DEGREES :DIRB : |BROYD|= 0.983D-04 |PRATT|= 0.448D-04 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.517 0.000 0.000 11.517 partial forces :FOR002: 2.ATOM 8.100 0.000 0.000 -8.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.649 6.649 6.649 partial forces :FCA002: 2.ATOM -4.677 -4.677 -4.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.649342695 6.649342695 6.649342695 partial forces :FGL002: 2.ATOM -4.676536931 -4.676536931 -4.676536931 partial forces ------- FeSi.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84598 *10**21 V / m**2 V20 TOT/SRF= 2.46469 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 -1.42299 0.00000 0.00000 -1.42299 0.00000 0.00000 0.00000 -1.42299 0.00000 0.00000 -1.42299 0.00000 0.00000 0.00000 2.84598 0.00000 0.00000 2.84598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07027 *10**21 V / m**2 V20 TOT/SRF= -2.65893 0.05522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53513 0.00000 0.00000 1.53513 0.00000 0.00000 0.00000 1.53513 0.00000 0.00000 1.53513 0.00000 0.00000 0.00000 -3.07027 0.00000 0.00000 -3.07027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.198 0.000 0.000 115.198 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 0.1886205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608129E-03 :DEN : DENSITY INTEGRALS = -5375.562872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601175 -3.1601175 -3.1601175 -3.1561308 -3.1454201 :EIG00006: -3.1454201 -3.1454201 -3.1417447 -3.1417447 -3.1403925 :EIG00011: -3.1403925 -3.1403925 -0.1815028 0.2046210 0.2046210 :EIG00016: 0.2046210 0.4030936 0.4030936 0.4030936 0.5095644 :EIG00021: 0.5095644 0.5095644 0.5369967 0.5568408 0.5568408 :EIG00026: 0.5733138 0.5733138 0.5733138 0.6172297 0.6172297 :EIG00031: 0.6172297 0.7208639 0.7208639 0.7208639 0.7311761 :EIG00036: 0.7311761 0.7852387 0.7852387 0.7852387 0.9735319 :EIG00041: 0.9735319 0.9735319 1.0150307 1.0150307 1.0597810 :EIG00046: 1.0597810 1.0597810 1.1729654 1.2530409 1.2530409 :EIG00051: 1.2530409 1.3937370 1.3937370 1.3937370 1.4904652 :EIG00056: 1.5381957 1.5426560 1.5426561 1.5426561 1.8747672 :EIG00061: 1.8747672 2.0495600 2.0495600 2.0495600 2.1078001 :EIG00066: 2.1496106 2.1496106 2.2019467 2.2019467 2.2019467 :EIG00071: 2.3174453 2.3174453 2.3174453 2.4748205 2.4748205 :EIG00076: 2.4748205 2.5107463 2.5107463 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227860 2.7227860 2.7227860 2.7764572 :EIG00086: 2.8885385 2.8885385 2.8885385 2.9033385 2.9310474 :EIG00091: 2.9310474 2.9310474 ******************************************************** :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 0.568598 0.599140 2.00000000 :BAN00027: 27 0.571214 0.624020 2.00000000 :BAN00028: 28 0.572097 0.624989 2.00000000 :BAN00029: 29 0.600386 0.682811 2.00000000 :BAN00030: 30 0.613469 0.683818 2.00000000 :BAN00031: 31 0.617230 0.688516 2.00000000 :BAN00032: 32 0.653249 0.720864 2.00000000 :BAN00033: 33 0.670337 0.720864 2.00000000 :BAN00034: 34 0.670907 0.729738 2.00000000 :BAN00035: 35 0.691858 0.736787 2.00000000 :BAN00036: 36 0.692243 0.739512 2.00000000 :BAN00037: 37 0.746824 0.786028 0.00000000 :BAN00038: 38 0.751956 0.787475 0.00000000 :BAN00039: 39 0.776435 0.882817 0.00000000 :BAN00040: 40 0.776984 0.973532 0.00000000 :BAN00041: 41 0.898628 1.152191 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81589 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1712 0.0240 2.1533 4.2916 0.0000 1.4233 2.5922 2.1556 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2242 0.4665 0.3719 6.1711 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.695526 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840997 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9165 0.4307 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231874 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375685717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.313009626 = 26.3016199985 sum_i Sigma_oo(i)*n(i)/2= 81.7913242333 *n/2= 81.9089473648 :EORB -1.05718628858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.686 0.000 0.000 -103.686 :1S 001: 1S -513.047533818 Ry :2S 001: 2S -58.980045174 Ry :2PP001: 2P* -50.681577223 Ry :2P 001: 2P -49.764209026 Ry :3S 001: 3S -5.641043956 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.110 0.000 0.000 178.110 :1S 002: 1S -130.049616487 Ry :2S 002: 2S -9.057409249 Ry :2PP002: 2P* -5.858467229 Ry :2P 002: 2P -5.810977724 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252520 0.000000 14883.087079 14889.339599 :RTO002: 2 7.325658 0.000000 1886.294920 1893.620577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6728029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000106 for atom 1 spin 1) 0.0000080 :BIG check (qbig,qrms,qtot) 0.355D-05 0.594D-05 0.797D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63502 DISTAN 0.0000062 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000026 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6288 Expected 0.7948 Next 0.1323 All 0.6418 :INFO : Bounds 0.200D+00 0.200D+00 0.756D+00 0.200D+00 :DIRM : MEMORY 5/8 RESCALE 3.335 RED 0.629 PRED 0.795 NEXT 0.132 :INFO : DMIXM and Projections 0.200D+00 0.132D+00 :DIRP : |BROYD|= 0.559D-04 |PRATT|= 0.180D-04 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.453D-04 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370808 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.512 0.000 0.000 11.512 partial forces :FOR002: 2.ATOM 8.106 0.000 0.000 -8.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.680 -4.680 -4.680 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.646455944 6.646455944 6.646455944 partial forces :FGL002: 2.ATOM -4.680001032 -4.680001032 -4.680001032 partial forces ------- FeSi.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84794 *10**21 V / m**2 V20 TOT/SRF= 2.46639 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42397 0.00000 0.00000 -1.42397 0.00000 0.00000 0.00000 -1.42397 0.00000 0.00000 -1.42397 0.00000 0.00000 0.00000 2.84794 0.00000 0.00000 2.84794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07043 *10**21 V / m**2 V20 TOT/SRF= -2.65907 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53522 0.00000 0.00000 1.53522 0.00000 0.00000 0.00000 1.53522 0.00000 0.00000 1.53522 0.00000 0.00000 0.00000 -3.07043 0.00000 0.00000 -3.07043 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 115.191 0.000 0.000 115.191 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.263 0.000 0.000 -186.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608132E-03 :DEN : DENSITY INTEGRALS = -5375.562420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601222 -3.1601222 -3.1601222 -3.1561356 -3.1454186 :EIG00006: -3.1454186 -3.1454186 -3.1417431 -3.1417431 -3.1403910 :EIG00011: -3.1403910 -3.1403910 -0.1815037 0.2046199 0.2046199 :EIG00016: 0.2046199 0.4030938 0.4030938 0.4030938 0.5095624 :EIG00021: 0.5095624 0.5095624 0.5369949 0.5568400 0.5568400 :EIG00026: 0.5733152 0.5733152 0.5733152 0.6172306 0.6172306 :EIG00031: 0.6172306 0.7208638 0.7208638 0.7208638 0.7311782 :EIG00036: 0.7311782 0.7852369 0.7852369 0.7852369 0.9735293 :EIG00041: 0.9735293 0.9735293 1.0150297 1.0150297 1.0597814 :EIG00046: 1.0597814 1.0597814 1.1729651 1.2530415 1.2530415 :EIG00051: 1.2530415 1.3937364 1.3937364 1.3937364 1.4904634 :EIG00056: 1.5381956 1.5426551 1.5426551 1.5426551 1.8747669 :EIG00061: 1.8747669 2.0495586 2.0495586 2.0495586 2.1077983 :EIG00066: 2.1496096 2.1496096 2.2019451 2.2019451 2.2019451 :EIG00071: 2.3174452 2.3174452 2.3174452 2.4748206 2.4748206 :EIG00076: 2.4748206 2.5107453 2.5107453 2.5434600 2.5434600 :EIG00081: 2.5434600 2.7227861 2.7227861 2.7227861 2.7764576 :EIG00086: 2.8885381 2.8885381 2.8885381 2.9033371 2.9310461 :EIG00091: 2.9310461 2.9310461 ******************************************************** :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 0.568598 0.599140 2.00000000 :BAN00027: 27 0.571214 0.624019 2.00000000 :BAN00028: 28 0.572097 0.624988 2.00000000 :BAN00029: 29 0.600386 0.682813 2.00000000 :BAN00030: 30 0.613469 0.683820 2.00000000 :BAN00031: 31 0.617231 0.688517 2.00000000 :BAN00032: 32 0.653248 0.720864 2.00000000 :BAN00033: 33 0.670337 0.720864 2.00000000 :BAN00034: 34 0.670907 0.729740 2.00000000 :BAN00035: 35 0.691856 0.736788 2.00000000 :BAN00036: 36 0.692242 0.739511 2.00000000 :BAN00037: 37 0.746823 0.786027 0.00000000 :BAN00038: 38 0.751955 0.787474 0.00000000 :BAN00039: 39 0.776435 0.882816 0.00000000 :BAN00040: 40 0.776984 0.973529 0.00000000 :BAN00041: 41 0.898627 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4236 2.5922 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2243 0.4665 0.3720 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694386 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.233769 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377789011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3147567002 = 26.3020058467 sum_i Sigma_oo(i)*n(i)/2= 81.7933774942 *n/2= 81.9250951027 :EORB -1.06142000601 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.686 0.000 0.000 -103.686 :1S 001: 1S -513.047540682 Ry :2S 001: 2S -58.980050115 Ry :2PP001: 2P* -50.681582476 Ry :2P 001: 2P -49.764214250 Ry :3S 001: 3S -5.641044639 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 -130.049623431 Ry :2S 002: 2S -9.057413657 Ry :2PP002: 2P* -5.858471822 Ry :2P 002: 2P -5.810982308 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252215 0.000000 14883.087177 14889.339391 :RTO002: 2 7.325062 0.000000 1886.294939 1893.620001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370808 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0002763 for atom 1 spin 1) 0.0001572 :BIG check (qbig,qrms,qtot) 0.921D-04 0.139D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63498 DISTAN 0.0000688 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000383 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 13.2210 Expected 0.1323 Next 0.0320 All 14.4816 :INFO : Bounds 0.100D+00 0.200D+00 0.313D+01 0.100D+00 :DIRM : MEMORY 6/8 RESCALE 3.318 RED 13.221 PRED 0.132 NEXT 0.032 :INFO : DMIXM and Projections 0.100D+00 0.320D-01 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.999D-04 ANGLE= 64.3 DEGREES :DIRB : |BROYD|= 0.993D-04 |PRATT|= 0.328D-03 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730589 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.505 0.000 0.000 11.505 partial forces :FOR002: 2.ATOM 8.115 0.000 0.000 -8.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.642 6.642 6.642 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 6.642414493 6.642414493 6.642414493 partial forces :FGL002: 2.ATOM -4.685197184 -4.685197184 -4.685197184 partial forces ------- FeSi.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84739 *10**21 V / m**2 V20 TOT/SRF= 2.46591 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42369 0.00000 0.00000 -1.42369 0.00000 0.00000 0.00000 -1.42369 0.00000 0.00000 -1.42369 0.00000 0.00000 0.00000 2.84739 0.00000 0.00000 2.84739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07036 *10**21 V / m**2 V20 TOT/SRF= -2.65901 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53518 0.00000 0.00000 1.53518 0.00000 0.00000 0.00000 1.53518 0.00000 0.00000 1.53518 0.00000 0.00000 0.00000 -3.07036 0.00000 0.00000 -3.07036 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 115.194 0.000 0.000 115.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.251 0.000 0.000 -186.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608157E-03 :DEN : DENSITY INTEGRALS = -5375.562382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601223 -3.1601223 -3.1601223 -3.1561357 -3.1454202 :EIG00006: -3.1454202 -3.1454202 -3.1417448 -3.1417448 -3.1403926 :EIG00011: -3.1403926 -3.1403926 -0.1815034 0.2046202 0.2046202 :EIG00016: 0.2046202 0.4030935 0.4030935 0.4030935 0.5095624 :EIG00021: 0.5095624 0.5095624 0.5369947 0.5568396 0.5568396 :EIG00026: 0.5733141 0.5733141 0.5733141 0.6172298 0.6172298 :EIG00031: 0.6172298 0.7208629 0.7208629 0.7208629 0.7311766 :EIG00036: 0.7311766 0.7852364 0.7852364 0.7852364 0.9735295 :EIG00041: 0.9735295 0.9735295 1.0150293 1.0150293 1.0597808 :EIG00046: 1.0597808 1.0597808 1.1729649 1.2530411 1.2530411 :EIG00051: 1.2530411 1.3937365 1.3937365 1.3937365 1.4904637 :EIG00056: 1.5381956 1.5426552 1.5426552 1.5426552 1.8747669 :EIG00061: 1.8747669 2.0495589 2.0495589 2.0495589 2.1077987 :EIG00066: 2.1496098 2.1496098 2.2019455 2.2019455 2.2019455 :EIG00071: 2.3174452 2.3174452 2.3174452 2.4748205 2.4748205 :EIG00076: 2.4748205 2.5107455 2.5107455 2.5434598 2.5434598 :EIG00081: 2.5434598 2.7227859 2.7227859 2.7227859 2.7764575 :EIG00086: 2.8885380 2.8885380 2.8885380 2.9033374 2.9310463 :EIG00091: 2.9310463 2.9310463 ******************************************************** :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 0.568597 0.599140 2.00000000 :BAN00027: 27 0.571213 0.624019 2.00000000 :BAN00028: 28 0.572096 0.624988 2.00000000 :BAN00029: 29 0.600386 0.682812 2.00000000 :BAN00030: 30 0.613468 0.683818 2.00000000 :BAN00031: 31 0.617230 0.688516 2.00000000 :BAN00032: 32 0.653247 0.720863 2.00000000 :BAN00033: 33 0.670336 0.720863 2.00000000 :BAN00034: 34 0.670906 0.729739 2.00000000 :BAN00035: 35 0.691856 0.736787 2.00000000 :BAN00036: 36 0.692241 0.739510 2.00000000 :BAN00037: 37 0.746823 0.786026 0.00000000 :BAN00038: 38 0.751954 0.787474 0.00000000 :BAN00039: 39 0.776434 0.882816 0.00000000 :BAN00040: 40 0.776983 0.973529 0.00000000 :BAN00041: 41 0.898626 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4236 2.5922 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2243 0.4665 0.3720 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694661 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.233782 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377839702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3147567002 = 26.3020058467 sum_i Sigma_oo(i)*n(i)/2= 81.7933774942 *n/2= 81.9250951027 :EORB -1.06142000601 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.688 0.000 0.000 -103.688 :1S 001: 1S -513.047541018 Ry :2S 001: 2S -58.980051038 Ry :2PP001: 2P* -50.681583322 Ry :2P 001: 2P -49.764215102 Ry :3S 001: 3S -5.641045823 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.139 0.000 0.000 178.139 :1S 002: 1S -130.049621674 Ry :2S 002: 2S -9.057412577 Ry :2PP002: 2P* -5.858470690 Ry :2P 002: 2P -5.810981179 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252215 0.000000 14883.087171 14889.339387 :RTO002: 2 7.325054 0.000000 1886.294935 1893.619988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0002709 for atom 1 spin 1) 0.0001556 :BIG check (qbig,qrms,qtot) 0.903D-04 0.137D-03 0.156D-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 6.63501 DISTAN 0.0000684 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000372 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9824 Expected 0.0320 Next 0.0027 All 0.9723 :INFO : Bounds 0.103D+00 0.200D+00 0.371D+02 0.103D+00 :DIRM : MEMORY 7/8 RESCALE 3.300 RED 0.982 PRED 0.032 NEXT 0.003 :INFO : DMIXM and Projections 0.103D+00 0.269D-02 :DIRP : |BROYD|= 0.339D-04 |PRATT|= 0.102D-03 ANGLE= 135.5 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.328D-03 ANGLE= 127.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.506 0.000 0.000 11.506 partial forces :FOR002: 2.ATOM 8.112 0.000 0.000 -8.112 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.643 6.643 6.643 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 6.642991843 6.642991843 6.642991843 partial forces :FGL002: 2.ATOM -4.683465134 -4.683465134 -4.683465134 partial forces ------- FeSi.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84811 *10**21 V / m**2 V20 TOT/SRF= 2.46654 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42406 0.00000 0.00000 -1.42406 0.00000 0.00000 0.00000 -1.42406 0.00000 0.00000 -1.42406 0.00000 0.00000 0.00000 2.84811 0.00000 0.00000 2.84811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07041 *10**21 V / m**2 V20 TOT/SRF= -2.65906 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 -3.07041 0.00000 0.00000 -3.07041 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 115.192 0.000 0.000 115.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.264 0.000 0.000 -186.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608094E-03 :DEN : DENSITY INTEGRALS = -5375.562566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601221 -3.1601221 -3.1601221 -3.1561355 -3.1454178 :EIG00006: -3.1454178 -3.1454178 -3.1417423 -3.1417423 -3.1403902 :EIG00011: -3.1403902 -3.1403902 -0.1815036 0.2046201 0.2046201 :EIG00016: 0.2046201 0.4030938 0.4030938 0.4030938 0.5095625 :EIG00021: 0.5095625 0.5095625 0.5369950 0.5568401 0.5568401 :EIG00026: 0.5733155 0.5733155 0.5733155 0.6172310 0.6172310 :EIG00031: 0.6172310 0.7208641 0.7208641 0.7208641 0.7311788 :EIG00036: 0.7311788 0.7852372 0.7852372 0.7852372 0.9735296 :EIG00041: 0.9735296 0.9735296 1.0150300 1.0150300 1.0597818 :EIG00046: 1.0597818 1.0597818 1.1729652 1.2530416 1.2530416 :EIG00051: 1.2530416 1.3937365 1.3937365 1.3937365 1.4904634 :EIG00056: 1.5381956 1.5426555 1.5426555 1.5426555 1.8747670 :EIG00061: 1.8747670 2.0495588 2.0495588 2.0495588 2.1077984 :EIG00066: 2.1496097 2.1496097 2.2019452 2.2019452 2.2019452 :EIG00071: 2.3174453 2.3174453 2.3174453 2.4748207 2.4748207 :EIG00076: 2.4748207 2.5107455 2.5107455 2.5434601 2.5434601 :EIG00081: 2.5434601 2.7227863 2.7227863 2.7227863 2.7764577 :EIG00086: 2.8885382 2.8885382 2.8885382 2.9033371 2.9310463 :EIG00091: 2.9310463 2.9310463 ******************************************************** :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 0.568598 0.599141 2.00000000 :BAN00027: 27 0.571214 0.624020 2.00000000 :BAN00028: 28 0.572097 0.624989 2.00000000 :BAN00029: 29 0.600387 0.682814 2.00000000 :BAN00030: 30 0.613469 0.683820 2.00000000 :BAN00031: 31 0.617231 0.688517 2.00000000 :BAN00032: 32 0.653248 0.720864 2.00000000 :BAN00033: 33 0.670337 0.720864 2.00000000 :BAN00034: 34 0.670907 0.729741 2.00000000 :BAN00035: 35 0.691857 0.736788 2.00000000 :BAN00036: 36 0.692243 0.739511 2.00000000 :BAN00037: 37 0.746824 0.786027 0.00000000 :BAN00038: 38 0.751955 0.787475 0.00000000 :BAN00039: 39 0.776435 0.882817 0.00000000 :BAN00040: 40 0.776984 0.973530 0.00000000 :BAN00041: 41 0.898628 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4236 2.5922 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2243 0.4665 0.3720 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694264 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.233775 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377763393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3147567002 = 26.3020058467 sum_i Sigma_oo(i)*n(i)/2= 81.7933774942 *n/2= 81.9250951027 :EORB -1.06142000601 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.683 0.000 0.000 -103.683 :1S 001: 1S -513.047538664 Ry :2S 001: 2S -58.980048389 Ry :2PP001: 2P* -50.681580697 Ry :2P 001: 2P -49.764212476 Ry :3S 001: 3S -5.641043992 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.149 0.000 0.000 178.149 :1S 002: 1S -130.049621989 Ry :2S 002: 2S -9.057412690 Ry :2PP002: 2P* -5.858470824 Ry :2P 002: 2P -5.810981312 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252218 0.000000 14883.087153 14889.339371 :RTO002: 2 7.325061 0.000000 1886.294935 1893.619996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0002811 for atom 1 spin 1) 0.0001600 :BIG check (qbig,qrms,qtot) 0.937D-04 0.142D-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 6.63498 DISTAN 0.0000700 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000390 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0357 Expected 0.0027 Next 0.0027 All 1.0459 :INFO : Bounds 0.983D-01 0.200D+00 0.364D+02 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 3.291 RED 1.036 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.983D-01 0.275D-02 :DIRP : |BROYD|= 0.113D-05 |PRATT|= 0.991D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.327D-05 |PRATT|= 0.328D-03 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.509 0.000 0.000 11.509 partial forces :FOR002: 2.ATOM 8.115 0.000 0.000 -8.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.645 6.645 6.645 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 6.644723894 6.644723894 6.644723894 partial forces :FGL002: 2.ATOM -4.685197184 -4.685197184 -4.685197184 partial forces ------- FeSi.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84810 *10**21 V / m**2 V20 TOT/SRF= 2.46653 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42405 0.00000 0.00000 -1.42405 0.00000 0.00000 0.00000 -1.42405 0.00000 0.00000 -1.42405 0.00000 0.00000 0.00000 2.84810 0.00000 0.00000 2.84810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07041 *10**21 V / m**2 V20 TOT/SRF= -2.65906 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 -3.07041 0.00000 0.00000 -3.07041 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 115.192 0.000 0.000 115.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.264 0.000 0.000 -186.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608097E-03 :DEN : DENSITY INTEGRALS = -5375.562554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601221 -3.1601221 -3.1601221 -3.1561355 -3.1454178 :EIG00006: -3.1454178 -3.1454178 -3.1417424 -3.1417424 -3.1403902 :EIG00011: -3.1403902 -3.1403902 -0.1815036 0.2046201 0.2046201 :EIG00016: 0.2046201 0.4030938 0.4030938 0.4030938 0.5095624 :EIG00021: 0.5095624 0.5095624 0.5369950 0.5568401 0.5568401 :EIG00026: 0.5733155 0.5733155 0.5733155 0.6172310 0.6172310 :EIG00031: 0.6172310 0.7208641 0.7208641 0.7208641 0.7311788 :EIG00036: 0.7311788 0.7852372 0.7852372 0.7852372 0.9735296 :EIG00041: 0.9735296 0.9735296 1.0150300 1.0150300 1.0597818 :EIG00046: 1.0597818 1.0597818 1.1729652 1.2530416 1.2530416 :EIG00051: 1.2530416 1.3937365 1.3937365 1.3937365 1.4904634 :EIG00056: 1.5381956 1.5426554 1.5426554 1.5426554 1.8747670 :EIG00061: 1.8747670 2.0495588 2.0495588 2.0495588 2.1077984 :EIG00066: 2.1496097 2.1496097 2.2019452 2.2019452 2.2019452 :EIG00071: 2.3174453 2.3174453 2.3174453 2.4748207 2.4748207 :EIG00076: 2.4748207 2.5107455 2.5107455 2.5434601 2.5434601 :EIG00081: 2.5434601 2.7227862 2.7227862 2.7227862 2.7764577 :EIG00086: 2.8885382 2.8885382 2.8885382 2.9033371 2.9310463 :EIG00091: 2.9310463 2.9310463 ******************************************************** :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 0.568598 0.599141 2.00000000 :BAN00027: 27 0.571214 0.624020 2.00000000 :BAN00028: 28 0.572097 0.624989 2.00000000 :BAN00029: 29 0.600387 0.682813 2.00000000 :BAN00030: 30 0.613469 0.683820 2.00000000 :BAN00031: 31 0.617231 0.688517 2.00000000 :BAN00032: 32 0.653248 0.720864 2.00000000 :BAN00033: 33 0.670337 0.720864 2.00000000 :BAN00034: 34 0.670907 0.729741 2.00000000 :BAN00035: 35 0.691856 0.736788 2.00000000 :BAN00036: 36 0.692243 0.739511 2.00000000 :BAN00037: 37 0.746824 0.786027 0.00000000 :BAN00038: 38 0.751955 0.787475 0.00000000 :BAN00039: 39 0.776435 0.882817 0.00000000 :BAN00040: 40 0.776984 0.973530 0.00000000 :BAN00041: 41 0.898628 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4236 2.5922 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2243 0.4665 0.3720 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694271 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.233775 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377766155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3147567002 = 26.3020058467 sum_i Sigma_oo(i)*n(i)/2= 81.7933774942 *n/2= 81.9250951027 :EORB -1.06142000601 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.683 0.000 0.000 -103.683 :1S 001: 1S -513.047538816 Ry :2S 001: 2S -58.980048528 Ry :2PP001: 2P* -50.681580838 Ry :2P 001: 2P -49.764212617 Ry :3S 001: 3S -5.641044055 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.149 0.000 0.000 178.149 :1S 002: 1S -130.049622088 Ry :2S 002: 2S -9.057412762 Ry :2PP002: 2P* -5.858470898 Ry :2P 002: 2P -5.810981385 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252218 0.000000 14883.087153 14889.339371 :RTO002: 2 7.325061 0.000000 1886.294935 1893.619996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0002807 for atom 1 spin 1) 0.0001598 :BIG check (qbig,qrms,qtot) 0.936D-04 0.142D-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 6.63498 DISTAN 0.0000699 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000389 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9986 Expected 0.0027 Next 0.0030 All 0.9985 :INFO : Bounds 0.985D-01 0.200D+00 0.334D+02 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 3.257 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.985D-01 0.300D-02 :DIRP : |BROYD|= 0.198D-05 |PRATT|= 0.981D-04 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.209D-05 |PRATT|= 0.327D-03 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.509 0.000 0.000 11.509 partial forces :FOR002: 2.ATOM 8.115 0.000 0.000 -8.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.645 6.645 6.645 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 6.644723894 6.644723894 6.644723894 partial forces :FGL002: 2.ATOM -4.685197184 -4.685197184 -4.685197184 partial forces ------- FeSi.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84810 *10**21 V / m**2 V20 TOT/SRF= 2.46653 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42405 0.00000 0.00000 -1.42405 0.00000 0.00000 0.00000 -1.42405 0.00000 0.00000 -1.42405 0.00000 0.00000 0.00000 2.84810 0.00000 0.00000 2.84810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07042 *10**21 V / m**2 V20 TOT/SRF= -2.65906 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 1.53521 0.00000 0.00000 1.53521 0.00000 0.00000 0.00000 -3.07042 0.00000 0.00000 -3.07042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.192 0.000 0.000 115.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.264 0.000 0.000 -186.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608099E-03 :DEN : DENSITY INTEGRALS = -5375.562547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601222 -3.1601222 -3.1601222 -3.1561355 -3.1454179 :EIG00006: -3.1454179 -3.1454179 -3.1417424 -3.1417424 -3.1403903 :EIG00011: -3.1403903 -3.1403903 -0.1815036 0.2046200 0.2046200 :EIG00016: 0.2046200 0.4030937 0.4030937 0.4030937 0.5095624 :EIG00021: 0.5095624 0.5095624 0.5369949 0.5568401 0.5568401 :EIG00026: 0.5733154 0.5733154 0.5733154 0.6172309 0.6172309 :EIG00031: 0.6172309 0.7208641 0.7208641 0.7208641 0.7311787 :EIG00036: 0.7311787 0.7852371 0.7852371 0.7852371 0.9735295 :EIG00041: 0.9735295 0.9735295 1.0150299 1.0150299 1.0597817 :EIG00046: 1.0597817 1.0597817 1.1729651 1.2530416 1.2530416 :EIG00051: 1.2530416 1.3937365 1.3937365 1.3937365 1.4904634 :EIG00056: 1.5381956 1.5426554 1.5426554 1.5426554 1.8747670 :EIG00061: 1.8747670 2.0495588 2.0495588 2.0495588 2.1077983 :EIG00066: 2.1496097 2.1496097 2.2019452 2.2019452 2.2019452 :EIG00071: 2.3174453 2.3174453 2.3174453 2.4748206 2.4748206 :EIG00076: 2.4748206 2.5107454 2.5107454 2.5434600 2.5434600 :EIG00081: 2.5434600 2.7227862 2.7227862 2.7227862 2.7764577 :EIG00086: 2.8885382 2.8885382 2.8885382 2.9033371 2.9310462 :EIG00091: 2.9310462 2.9310462 ******************************************************** :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 0.568598 0.599141 2.00000000 :BAN00027: 27 0.571214 0.624020 2.00000000 :BAN00028: 28 0.572097 0.624989 2.00000000 :BAN00029: 29 0.600387 0.682813 2.00000000 :BAN00030: 30 0.613469 0.683820 2.00000000 :BAN00031: 31 0.617231 0.688517 2.00000000 :BAN00032: 32 0.653248 0.720864 2.00000000 :BAN00033: 33 0.670337 0.720864 2.00000000 :BAN00034: 34 0.670907 0.729741 2.00000000 :BAN00035: 35 0.691856 0.736788 2.00000000 :BAN00036: 36 0.692242 0.739511 2.00000000 :BAN00037: 37 0.746824 0.786027 0.00000000 :BAN00038: 38 0.751955 0.787475 0.00000000 :BAN00039: 39 0.776435 0.882817 0.00000000 :BAN00040: 40 0.776984 0.973530 0.00000000 :BAN00041: 41 0.898628 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4236 2.5922 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2243 0.4665 0.3720 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694275 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.233775 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377769707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3147567002 = 26.3020058467 sum_i Sigma_oo(i)*n(i)/2= 81.7933774942 *n/2= 81.9250951027 :EORB -1.06142000601 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.684 0.000 0.000 -103.684 :1S 001: 1S -513.047538834 Ry :2S 001: 2S -58.980048558 Ry :2PP001: 2P* -50.681580867 Ry :2P 001: 2P -49.764212646 Ry :3S 001: 3S -5.641044104 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.149 0.000 0.000 178.149 :1S 002: 1S -130.049622125 Ry :2S 002: 2S -9.057412815 Ry :2PP002: 2P* -5.858470949 Ry :2P 002: 2P -5.810981437 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252218 0.000000 14883.087137 14889.339355 :RTO002: 2 7.325061 0.000000 1886.294935 1893.619996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0002807 for atom 1 spin 1) 0.0001598 :BIG check (qbig,qrms,qtot) 0.936D-04 0.142D-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 6.63497 DISTAN 0.0000699 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000389 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9999 Expected 0.0030 Next 0.0039 All 1.0000 :INFO : Bounds 0.985D-01 0.200D+00 0.260D+02 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 3.224 RED 1.000 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.985D-01 0.385D-02 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.971D-04 ANGLE= 143.9 DEGREES :DIRB : |BROYD|= 0.294D-04 |PRATT|= 0.327D-03 ANGLE= 143.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890728 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.508 0.000 0.000 11.508 partial forces :FOR002: 2.ATOM 8.115 0.000 0.000 -8.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.644 6.644 6.644 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 6.644146543 6.644146543 6.644146543 partial forces :FGL002: 2.ATOM -4.685197184 -4.685197184 -4.685197184 partial forces ------- FeSi.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84806 *10**21 V / m**2 V20 TOT/SRF= 2.46649 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42403 0.00000 0.00000 -1.42403 0.00000 0.00000 0.00000 -1.42403 0.00000 0.00000 -1.42403 0.00000 0.00000 0.00000 2.84806 0.00000 0.00000 2.84806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07040 *10**21 V / m**2 V20 TOT/SRF= -2.65904 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53520 0.00000 0.00000 1.53520 0.00000 0.00000 0.00000 1.53520 0.00000 0.00000 1.53520 0.00000 0.00000 0.00000 -3.07040 0.00000 0.00000 -3.07040 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 115.190 0.000 0.000 115.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.263 0.000 0.000 -186.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608059E-03 :DEN : DENSITY INTEGRALS = -5375.562679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601214 -3.1601214 -3.1601214 -3.1561348 -3.1454172 :EIG00006: -3.1454172 -3.1454172 -3.1417417 -3.1417417 -3.1403896 :EIG00011: -3.1403896 -3.1403896 -0.1815034 0.2046203 0.2046203 :EIG00016: 0.2046203 0.4030939 0.4030939 0.4030939 0.5095628 :EIG00021: 0.5095628 0.5095628 0.5369953 0.5568405 0.5568405 :EIG00026: 0.5733158 0.5733158 0.5733158 0.6172313 0.6172313 :EIG00031: 0.6172313 0.7208646 0.7208646 0.7208646 0.7311793 :EIG00036: 0.7311793 0.7852378 0.7852378 0.7852378 0.9735300 :EIG00041: 0.9735300 0.9735300 1.0150304 1.0150304 1.0597822 :EIG00046: 1.0597822 1.0597822 1.1729654 1.2530418 1.2530418 :EIG00051: 1.2530418 1.3937367 1.3937367 1.3937367 1.4904637 :EIG00056: 1.5381958 1.5426558 1.5426558 1.5426558 1.8747672 :EIG00061: 1.8747672 2.0495591 2.0495591 2.0495591 2.1077987 :EIG00066: 2.1496099 2.1496099 2.2019455 2.2019455 2.2019455 :EIG00071: 2.3174455 2.3174455 2.3174455 2.4748208 2.4748208 :EIG00076: 2.4748208 2.5107457 2.5107457 2.5434602 2.5434603 :EIG00081: 2.5434603 2.7227865 2.7227865 2.7227865 2.7764579 :EIG00086: 2.8885385 2.8885385 2.8885385 2.9033373 2.9310466 :EIG00091: 2.9310466 2.9310466 ******************************************************** :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 0.568599 0.599141 2.00000000 :BAN00027: 27 0.571215 0.624020 2.00000000 :BAN00028: 28 0.572097 0.624989 2.00000000 :BAN00029: 29 0.600387 0.682814 2.00000000 :BAN00030: 30 0.613469 0.683821 2.00000000 :BAN00031: 31 0.617231 0.688518 2.00000000 :BAN00032: 32 0.653248 0.720865 2.00000000 :BAN00033: 33 0.670338 0.720865 2.00000000 :BAN00034: 34 0.670908 0.729742 2.00000000 :BAN00035: 35 0.691857 0.736789 2.00000000 :BAN00036: 36 0.692243 0.739512 2.00000000 :BAN00037: 37 0.746824 0.786027 0.00000000 :BAN00038: 38 0.751956 0.787475 0.00000000 :BAN00039: 39 0.776436 0.882817 0.00000000 :BAN00040: 40 0.776985 0.973530 0.00000000 :BAN00041: 41 0.898628 1.152189 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1711 0.0240 2.1533 4.2916 0.0000 1.4236 2.5922 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3469 0.2243 0.4665 0.3720 6.1710 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694290 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9171 0.1577 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4307 0.1573 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.233779 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377733444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3147567002 = 26.3020058467 sum_i Sigma_oo(i)*n(i)/2= 81.7933774942 *n/2= 81.9250951027 :EORB -1.06142000601 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.680 0.000 0.000 -103.680 :1S 001: 1S -513.047537379 Ry :2S 001: 2S -58.980047138 Ry :2PP001: 2P* -50.681579430 Ry :2P 001: 2P -49.764211211 Ry :3S 001: 3S -5.641043341 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.147 0.000 0.000 178.147 :1S 002: 1S -130.049621182 Ry :2S 002: 2S -9.057412055 Ry :2PP002: 2P* -5.858470179 Ry :2P 002: 2P -5.810980668 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252220 0.000000 14883.087245 14889.339465 :RTO002: 2 7.325061 0.000000 1886.294935 1893.619995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890728 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000393 :DIS : CHARGE DISTANCE ( 0.0002847 for atom 1 spin 1) 0.0001620 :BIG check (qbig,qrms,qtot) 0.949D-04 0.144D-03 0.162D-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 6.63497 DISTAN 0.0000708 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000395 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0135 Expected 0.0039 Next 0.0120 All 1.0144 :INFO : Bounds 0.971D-01 0.200D+00 0.830D+01 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 3.151 RED 1.014 PRED 0.004 NEXT 0.012 :INFO : DMIXM and Projections 0.971D-01 0.120D-01 :DIRP : |BROYD|= 0.718D-04 |PRATT|= 0.947D-04 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.326D-03 ANGLE= 36.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.730588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.510 0.000 0.000 11.510 partial forces :FOR002: 2.ATOM 8.116 0.000 0.000 -8.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.645 6.645 6.645 partial forces :FCA002: 2.ATOM -4.686 -4.686 -4.686 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.645301244 6.645301244 6.645301244 partial forces :FGL002: 2.ATOM -4.685774535 -4.685774535 -4.685774535 partial forces ------- FeSi.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84811 *10**21 V / m**2 V20 TOT/SRF= 2.46653 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42405 0.00000 0.00000 -1.42405 0.00000 0.00000 0.00000 -1.42405 0.00000 0.00000 -1.42405 0.00000 0.00000 0.00000 2.84811 0.00000 0.00000 2.84811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07056 *10**21 V / m**2 V20 TOT/SRF= -2.65919 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53528 0.00000 0.00000 1.53528 0.00000 0.00000 0.00000 1.53528 0.00000 0.00000 1.53528 0.00000 0.00000 0.00000 -3.07056 0.00000 0.00000 -3.07056 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 115.201 0.000 0.000 115.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.264 0.000 0.000 -186.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608345E-03 :DEN : DENSITY INTEGRALS = -5375.562098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601241 -3.1601241 -3.1601241 -3.1561375 -3.1454207 :EIG00006: -3.1454207 -3.1454207 -3.1417453 -3.1417453 -3.1403931 :EIG00011: -3.1403931 -3.1403931 -0.1815042 0.2046192 0.2046192 :EIG00016: 0.2046192 0.4030934 0.4030934 0.4030934 0.5095615 :EIG00021: 0.5095615 0.5095615 0.5369940 0.5568389 0.5568389 :EIG00026: 0.5733140 0.5733140 0.5733140 0.6172294 0.6172294 :EIG00031: 0.6172294 0.7208623 0.7208623 0.7208623 0.7311764 :EIG00036: 0.7311764 0.7852353 0.7852353 0.7852353 0.9735279 :EIG00041: 0.9735279 0.9735279 1.0150283 1.0150283 1.0597801 :EIG00046: 1.0597801 1.0597801 1.1729644 1.2530409 1.2530409 :EIG00051: 1.2530409 1.3937358 1.3937358 1.3937358 1.4904629 :EIG00056: 1.5381951 1.5426541 1.5426541 1.5426541 1.8747662 :EIG00061: 1.8747662 2.0495578 2.0495578 2.0495578 2.1077974 :EIG00066: 2.1496089 2.1496089 2.2019445 2.2019445 2.2019445 :EIG00071: 2.3174446 2.3174446 2.3174446 2.4748202 2.4748202 :EIG00076: 2.4748202 2.5107446 2.5107446 2.5434594 2.5434594 :EIG00081: 2.5434594 2.7227853 2.7227853 2.7227853 2.7764568 :EIG00086: 2.8885374 2.8885374 2.8885374 2.9033368 2.9310453 :EIG00091: 2.9310453 2.9310453 ******************************************************** :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 0.568597 0.599139 2.00000000 :BAN00027: 27 0.571213 0.624018 2.00000000 :BAN00028: 28 0.572096 0.624987 2.00000000 :BAN00029: 29 0.600385 0.682811 2.00000000 :BAN00030: 30 0.613467 0.683818 2.00000000 :BAN00031: 31 0.617229 0.688515 2.00000000 :BAN00032: 32 0.653246 0.720862 2.00000000 :BAN00033: 33 0.670335 0.720862 2.00000000 :BAN00034: 34 0.670906 0.729739 2.00000000 :BAN00035: 35 0.691855 0.736786 2.00000000 :BAN00036: 36 0.692241 0.739509 2.00000000 :BAN00037: 37 0.746822 0.786025 0.00000000 :BAN00038: 38 0.751953 0.787473 0.00000000 :BAN00039: 39 0.776433 0.882815 0.00000000 :BAN00040: 40 0.776982 0.973528 0.00000000 :BAN00041: 41 0.898626 1.152188 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81575 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1713 0.0240 2.1533 4.2916 0.0000 1.4240 2.5934 2.1540 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4665 0.3721 6.1712 0.6271 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.735831 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4308 0.1573 0.5671 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231984 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379157933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3138179995 = 26.300809457 sum_i Sigma_oo(i)*n(i)/2= 81.7882707496 *n/2= 81.9124565363 :EORB -1.05798030863 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.707 0.000 0.000 -103.707 :1S 001: 1S -513.047543572 Ry :2S 001: 2S -58.980053649 Ry :2PP001: 2P* -50.681585964 Ry :2P 001: 2P -49.764217741 Ry :3S 001: 3S -5.641046859 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.151 0.000 0.000 178.151 :1S 002: 1S -130.049625253 Ry :2S 002: 2S -9.057415410 Ry :2PP002: 2P* -5.858473570 Ry :2P 002: 2P -5.810984056 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251849 0.000000 14883.086317 14889.338166 :RTO002: 2 7.324637 0.000000 1886.294918 1893.619555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6731762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001223 :DIS : CHARGE DISTANCE ( 0.0003432 for atom 1 spin 1) 0.0002327 :BIG check (qbig,qrms,qtot) 0.114D-03 0.182D-03 0.233D-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 6.63502 DISTAN 0.0001351 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000746 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.8987 Expected 0.0120 Next 0.0274 All 1.8910 :INFO : Bounds 0.513D-01 0.200D+00 0.365D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.083 RED 1.899 PRED 0.012 NEXT 0.027 :INFO : DMIXM and Projections 0.513D-01 0.274D-01 :DIRP : |BROYD|= 0.720D-04 |PRATT|= 0.935D-04 ANGLE= 144.8 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.326D-03 ANGLE= 140.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.494 0.000 0.000 11.494 partial forces :FOR002: 2.ATOM 8.113 0.000 0.000 -8.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.636 6.636 6.636 partial forces :FCA002: 2.ATOM -4.684 -4.684 -4.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.636063640 6.636063640 6.636063640 partial forces :FGL002: 2.ATOM -4.684042484 -4.684042484 -4.684042484 partial forces ------- FeSi.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84657 *10**21 V / m**2 V20 TOT/SRF= 2.46520 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 -1.42328 0.00000 0.00000 -1.42328 0.00000 0.00000 0.00000 -1.42328 0.00000 0.00000 -1.42328 0.00000 0.00000 0.00000 2.84657 0.00000 0.00000 2.84657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07032 *10**21 V / m**2 V20 TOT/SRF= -2.65897 0.05522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53516 0.00000 0.00000 1.53516 0.00000 0.00000 0.00000 1.53516 0.00000 0.00000 1.53516 0.00000 0.00000 0.00000 -3.07032 0.00000 0.00000 -3.07032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.195 0.000 0.000 115.195 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 0.1886197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608084E-03 :DEN : DENSITY INTEGRALS = -5375.562956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601177 -3.1601177 -3.1601177 -3.1561310 -3.1454185 :EIG00006: -3.1454185 -3.1454185 -3.1417430 -3.1417430 -3.1403908 :EIG00011: -3.1403908 -3.1403908 -0.1815030 0.2046209 0.2046209 :EIG00016: 0.2046209 0.4030938 0.4030938 0.4030938 0.5095642 :EIG00021: 0.5095642 0.5095642 0.5369967 0.5568411 0.5568411 :EIG00026: 0.5733148 0.5733148 0.5733148 0.6172305 0.6172305 :EIG00031: 0.6172305 0.7208647 0.7208647 0.7208647 0.7311776 :EIG00036: 0.7311776 0.7852391 0.7852391 0.7852391 0.9735318 :EIG00041: 0.9735318 0.9735318 1.0150310 1.0150310 1.0597817 :EIG00046: 1.0597817 1.0597817 1.1729656 1.2530413 1.2530413 :EIG00051: 1.2530413 1.3937370 1.3937370 1.3937370 1.4904649 :EIG00056: 1.5381957 1.5426562 1.5426562 1.5426562 1.8747672 :EIG00061: 1.8747672 2.0495599 2.0495599 2.0495599 2.1077998 :EIG00066: 2.1496105 2.1496105 2.2019464 2.2019464 2.2019464 :EIG00071: 2.3174454 2.3174454 2.3174454 2.4748206 2.4748206 :EIG00076: 2.4748206 2.5107462 2.5107462 2.5434599 2.5434599 :EIG00081: 2.5434599 2.7227863 2.7227863 2.7227863 2.7764574 :EIG00086: 2.8885386 2.8885386 2.8885386 2.9033382 2.9310473 :EIG00091: 2.9310473 2.9310473 ******************************************************** :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 0.568599 0.599140 2.00000000 :BAN00027: 27 0.571215 0.624021 2.00000000 :BAN00028: 28 0.572097 0.624990 2.00000000 :BAN00029: 29 0.600387 0.682813 2.00000000 :BAN00030: 30 0.613469 0.683819 2.00000000 :BAN00031: 31 0.617230 0.688517 2.00000000 :BAN00032: 32 0.653249 0.720865 2.00000000 :BAN00033: 33 0.670338 0.720865 2.00000000 :BAN00034: 34 0.670908 0.729740 2.00000000 :BAN00035: 35 0.691858 0.736788 2.00000000 :BAN00036: 36 0.692243 0.739512 2.00000000 :BAN00037: 37 0.746825 0.786028 0.00000000 :BAN00038: 38 0.751956 0.787476 0.00000000 :BAN00039: 39 0.776436 0.882818 0.00000000 :BAN00040: 40 0.776985 0.973532 0.00000000 :BAN00041: 41 0.898628 1.152190 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81575 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1713 0.0240 2.1533 4.2916 0.0000 1.4240 2.5934 2.1539 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4665 0.3721 6.1712 0.6271 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.736651 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4308 0.1573 0.5671 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232042 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378987387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3138179995 = 26.300809457 sum_i Sigma_oo(i)*n(i)/2= 81.7882707496 *n/2= 81.9124565363 :EORB -1.05798030863 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.682 0.000 0.000 -103.682 :1S 001: 1S -513.047532899 Ry :2S 001: 2S -58.980043870 Ry :2PP001: 2P* -50.681575964 Ry :2P 001: 2P -49.764207763 Ry :3S 001: 3S -5.641042834 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.120 0.000 0.000 178.120 :1S 002: 1S -130.049617205 Ry :2S 002: 2S -9.057409626 Ry :2PP002: 2P* -5.858467635 Ry :2P 002: 2P -5.810978129 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251870 0.000000 14883.087082 14889.338951 :RTO002: 2 7.324627 0.000000 1886.294922 1893.619549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6732028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001270 :DIS : CHARGE DISTANCE ( 0.0003701 for atom 1 spin 1) 0.0002485 :BIG check (qbig,qrms,qtot) 0.123D-03 0.196D-03 0.249D-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 6.63499 DISTAN 0.0001416 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000772 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0414 Expected 0.0274 Next 0.0073 All 1.0359 :INFO : Bounds 0.496D-01 0.200D+00 0.137D+02 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.151 RED 1.041 PRED 0.027 NEXT 0.007 :INFO : DMIXM and Projections 0.496D-01 0.732D-02 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.967D-04 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.326D-03 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.513 0.000 0.000 11.513 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 6.647 6.647 6.647 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 6.647033294 6.647033294 6.647033294 partial forces :FGL002: 2.ATOM -4.681155733 -4.681155733 -4.681155733 partial forces ------- FeSi.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64197E+00 :EFG001: EFG = 2.84827 *10**21 V / m**2 V20 TOT/SRF= 2.46667 0.10896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42413 0.00000 0.00000 -1.42413 0.00000 0.00000 0.00000 -1.42413 0.00000 0.00000 -1.42413 0.00000 0.00000 0.00000 2.84827 0.00000 0.00000 2.84827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38503E+00 :EFG002: EFG = -3.07062 *10**21 V / m**2 V20 TOT/SRF= -2.65923 0.05520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53531 0.00000 0.00000 1.53531 0.00000 0.00000 0.00000 1.53531 0.00000 0.00000 1.53531 0.00000 0.00000 0.00000 -3.07062 0.00000 0.00000 -3.07062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.208 0.000 0.000 115.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.269 0.000 0.000 -186.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608483E-03 :DEN : DENSITY INTEGRALS = -5375.561676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96541 -0.82483 v5,v5c,v5x 0.14057 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601266 -3.1601266 -3.1601266 -3.1561400 -3.1454230 :EIG00006: -3.1454230 -3.1454230 -3.1417475 -3.1417475 -3.1403954 :EIG00011: -3.1403954 -3.1403954 -0.1815045 0.2046186 0.2046186 :EIG00016: 0.2046186 0.4030931 0.4030931 0.4030931 0.5095605 :EIG00021: 0.5095605 0.5095605 0.5369928 0.5568378 0.5568378 :EIG00026: 0.5733128 0.5733128 0.5733128 0.6172283 0.6172283 :EIG00031: 0.6172283 0.7208607 0.7208607 0.7208607 0.7311747 :EIG00036: 0.7311747 0.7852334 0.7852334 0.7852334 0.9735265 :EIG00041: 0.9735265 0.9735265 1.0150270 1.0150270 1.0597789 :EIG00046: 1.0597789 1.0597789 1.1729638 1.2530405 1.2530405 :EIG00051: 1.2530405 1.3937354 1.3937354 1.3937354 1.4904624 :EIG00056: 1.5381949 1.5426532 1.5426532 1.5426532 1.8747658 :EIG00061: 1.8747658 2.0495571 2.0495571 2.0495571 2.1077968 :EIG00066: 2.1496084 2.1496084 2.2019439 2.2019439 2.2019439 :EIG00071: 2.3174442 2.3174442 2.3174442 2.4748200 2.4748200 :EIG00076: 2.4748200 2.5107440 2.5107440 2.5434590 2.5434590 :EIG00081: 2.5434590 2.7227848 2.7227848 2.7227848 2.7764565 :EIG00086: 2.8885368 2.8885368 2.8885368 2.9033364 2.9310446 :EIG00091: 2.9310446 2.9310446 ******************************************************** :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 0.568596 0.599138 2.00000000 :BAN00027: 27 0.571212 0.624017 2.00000000 :BAN00028: 28 0.572094 0.624986 2.00000000 :BAN00029: 29 0.600384 0.682810 2.00000000 :BAN00030: 30 0.613466 0.683817 2.00000000 :BAN00031: 31 0.617228 0.688514 2.00000000 :BAN00032: 32 0.653245 0.720861 2.00000000 :BAN00033: 33 0.670334 0.720861 2.00000000 :BAN00034: 34 0.670904 0.729737 2.00000000 :BAN00035: 35 0.691853 0.736785 2.00000000 :BAN00036: 36 0.692239 0.739508 2.00000000 :BAN00037: 37 0.746820 0.786024 0.00000000 :BAN00038: 38 0.751951 0.787471 0.00000000 :BAN00039: 39 0.776431 0.882813 0.00000000 :BAN00040: 40 0.776980 0.973526 0.00000000 :BAN00041: 41 0.898624 1.152187 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81575 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1713 0.0240 2.1533 4.2916 0.0000 1.4240 2.5934 2.1540 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4665 0.3721 6.1712 0.6271 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.735747 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4308 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231967 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379263627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3138179995 = 26.300809457 sum_i Sigma_oo(i)*n(i)/2= 81.7882707496 *n/2= 81.9124565363 :EORB -1.05798030863 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.721 0.000 0.000 -103.721 :1S 001: 1S -513.047548738 Ry :2S 001: 2S -58.980058766 Ry :2PP001: 2P* -50.681591135 Ry :2P 001: 2P -49.764222907 Ry :3S 001: 3S -5.641049391 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.156 0.000 0.000 178.156 :1S 002: 1S -130.049628093 Ry :2S 002: 2S -9.057417545 Ry :2PP002: 2P* -5.858475747 Ry :2P 002: 2P -5.810986230 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251839 0.000000 14883.086114 14889.337953 :RTO002: 2 7.324637 0.000000 1886.294918 1893.619555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6731563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001215 :DIS : CHARGE DISTANCE ( 0.0003280 for atom 1 spin 1) 0.0002248 :BIG check (qbig,qrms,qtot) 0.109D-03 0.175D-03 0.225D-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 6.63506 DISTAN 0.0001322 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000727 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9377 Expected 0.0073 Next 0.0758 All 0.9411 :INFO : Bounds 0.527D-01 0.200D+00 0.132D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.209 RED 0.938 PRED 0.007 NEXT 0.076 :INFO : DMIXM and Projections 0.527D-01 0.758D-01 :DIRP : |BROYD|= 0.608D-03 |PRATT|= 0.977D-04 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.327D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.487 0.000 0.000 11.487 partial forces :FOR002: 2.ATOM 8.113 0.000 0.000 -8.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.632 6.632 6.632 partial forces :FCA002: 2.ATOM -4.684 -4.684 -4.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.632022188 6.632022188 6.632022188 partial forces :FGL002: 2.ATOM -4.684042484 -4.684042484 -4.684042484 partial forces ------- FeSi.scf0 -------- --------- :ITE854:854. 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 = 2.85017 *10**21 V / m**2 V20 TOT/SRF= 2.46832 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 -1.42508 0.00000 0.00000 -1.42508 0.00000 0.00000 0.00000 -1.42508 0.00000 0.00000 -1.42508 0.00000 0.00000 0.00000 2.85017 0.00000 0.00000 2.85017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38502E+00 :EFG002: EFG = -3.07131 *10**21 V / m**2 V20 TOT/SRF= -2.65983 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53566 0.00000 0.00000 1.53566 0.00000 0.00000 0.00000 1.53566 0.00000 0.00000 1.53566 0.00000 0.00000 0.00000 -3.07131 0.00000 0.00000 -3.07131 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 115.322 0.000 0.000 115.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.320 0.000 0.000 -186.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886202E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610529E-03 :DEN : DENSITY INTEGRALS = -5375.555399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82484 v5,v5c,v5x 0.14058 0.96541 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601626 -3.1601626 -3.1601626 -3.1561762 -3.1454564 :EIG00006: -3.1454564 -3.1454564 -3.1417811 -3.1417811 -3.1404290 :EIG00011: -3.1404290 -3.1404290 -0.1815094 0.2046103 0.2046103 :EIG00016: 0.2046103 0.4030891 0.4030891 0.4030891 0.5095462 :EIG00021: 0.5095462 0.5095462 0.5369768 0.5568216 0.5568216 :EIG00026: 0.5732960 0.5732960 0.5732960 0.6172128 0.6172128 :EIG00031: 0.6172128 0.7208376 0.7208376 0.7208376 0.7311495 :EIG00036: 0.7311495 0.7852057 0.7852057 0.7852057 0.9735050 :EIG00041: 0.9735050 0.9735050 1.0150069 1.0150069 1.0597618 :EIG00046: 1.0597618 1.0597618 1.1729555 1.2530347 1.2530347 :EIG00051: 1.2530347 1.3937297 1.3937297 1.3937297 1.4904544 :EIG00056: 1.5381917 1.5426399 1.5426399 1.5426399 1.8747599 :EIG00061: 1.8747599 2.0495470 2.0495470 2.0495470 2.1077884 :EIG00066: 2.1496009 2.1496009 2.2019362 2.2019362 2.2019362 :EIG00071: 2.3174386 2.3174386 2.3174386 2.4748170 2.4748170 :EIG00076: 2.4748170 2.5107363 2.5107363 2.5434542 2.5434542 :EIG00081: 2.5434542 2.7227770 2.7227770 2.7227770 2.7764521 :EIG00086: 2.8885291 2.8885291 2.8885291 2.9033315 2.9310348 :EIG00091: 2.9310348 2.9310348 ******************************************************** :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 0.568578 0.599124 2.00000000 :BAN00027: 27 0.571194 0.623996 2.00000000 :BAN00028: 28 0.572077 0.624965 2.00000000 :BAN00029: 29 0.600366 0.682787 2.00000000 :BAN00030: 30 0.613452 0.683794 2.00000000 :BAN00031: 31 0.617213 0.688490 2.00000000 :BAN00032: 32 0.653222 0.720838 2.00000000 :BAN00033: 33 0.670312 0.720838 2.00000000 :BAN00034: 34 0.670882 0.729712 2.00000000 :BAN00035: 35 0.691829 0.736761 2.00000000 :BAN00036: 36 0.692216 0.739483 2.00000000 :BAN00037: 37 0.746792 0.786000 0.00000000 :BAN00038: 38 0.751924 0.787448 0.00000000 :BAN00039: 39 0.776404 0.882791 0.00000000 :BAN00040: 40 0.776953 0.973505 0.00000000 :BAN00041: 41 0.898599 1.152177 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81572 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4240 2.5934 2.1540 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3721 6.1713 0.6271 0.0240 0.5266 :VZZ001: EFG INSIDE SPHERE 1 = 2.734743 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4308 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231720 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380806672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3138179995 = 26.300809457 sum_i Sigma_oo(i)*n(i)/2= 81.7882707496 *n/2= 81.9124565363 :EORB -1.05798030863 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.948 0.000 0.000 -103.948 :1S 001: 1S -513.047625067 Ry :2S 001: 2S -58.980134764 Ry :2PP001: 2P* -50.681667886 Ry :2P 001: 2P -49.764299578 Ry :3S 001: 3S -5.641086616 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.212 0.000 0.000 178.212 :1S 002: 1S -130.049671564 Ry :2S 002: 2S -9.057450246 Ry :2PP002: 2P* -5.858509097 Ry :2P 002: 2P -5.811019534 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251698 0.000000 14883.084016 14889.335713 :RTO002: 2 7.324640 0.000000 1886.294944 1893.619584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6728617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001295 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001093 :DIS : CHARGE DISTANCE ( 0.0001295 for atom 1 spin 1) 0.0001194 :BIG check (qbig,qrms,qtot) 0.432D-04 0.847D-04 0.119D-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 0.0000916 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000480 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.6769 Expected 0.0758 Next 0.1055 All 0.6632 :INFO : Bounds 0.794D-01 0.200D+00 0.948D+00 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 3.198 RED 0.677 PRED 0.076 NEXT 0.105 :INFO : DMIXM and Projections 0.794D-01 0.105D+00 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.102D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.749D-04 |PRATT|= 0.327D-03 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891032 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728454 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 8.108 0.000 0.000 -8.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.567 6.567 6.567 partial forces :FCA002: 2.ATOM -4.681 -4.681 -4.681 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 -4.681155733 -4.681155733 -4.681155733 partial forces ------- FeSi.scf0 -------- --------- :ITE855:855. 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 = 2.85036 *10**21 V / m**2 V20 TOT/SRF= 2.46848 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 -1.42518 0.00000 0.00000 -1.42518 0.00000 0.00000 0.00000 -1.42518 0.00000 0.00000 -1.42518 0.00000 0.00000 0.00000 2.85036 0.00000 0.00000 2.85036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38502E+00 :EFG002: EFG = -3.07131 *10**21 V / m**2 V20 TOT/SRF= -2.65983 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53565 0.00000 0.00000 1.53565 0.00000 0.00000 0.00000 1.53565 0.00000 0.00000 1.53565 0.00000 0.00000 0.00000 -3.07131 0.00000 0.00000 -3.07131 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 115.349 0.000 0.000 115.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.313 0.000 0.000 -186.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610580E-03 :DEN : DENSITY INTEGRALS = -5375.555397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601619 -3.1601619 -3.1601619 -3.1561754 -3.1454551 :EIG00006: -3.1454551 -3.1454551 -3.1417798 -3.1417798 -3.1404278 :EIG00011: -3.1404278 -3.1404278 -0.1815094 0.2046103 0.2046103 :EIG00016: 0.2046103 0.4030894 0.4030894 0.4030894 0.5095467 :EIG00021: 0.5095467 0.5095467 0.5369776 0.5568222 0.5568222 :EIG00026: 0.5732970 0.5732970 0.5732970 0.6172136 0.6172136 :EIG00031: 0.6172136 0.7208385 0.7208385 0.7208385 0.7311507 :EIG00036: 0.7311507 0.7852065 0.7852065 0.7852065 0.9735051 :EIG00041: 0.9735051 0.9735051 1.0150072 1.0150072 1.0597623 :EIG00046: 1.0597623 1.0597623 1.1729558 1.2530352 1.2530352 :EIG00051: 1.2530352 1.3937297 1.3937297 1.3937297 1.4904543 :EIG00056: 1.5381920 1.5426398 1.5426398 1.5426398 1.8747599 :EIG00061: 1.8747599 2.0495469 2.0495469 2.0495469 2.1077889 :EIG00066: 2.1496008 2.1496008 2.2019360 2.2019360 2.2019360 :EIG00071: 2.3174386 2.3174386 2.3174386 2.4748172 2.4748172 :EIG00076: 2.4748172 2.5107361 2.5107361 2.5434544 2.5434544 :EIG00081: 2.5434544 2.7227771 2.7227771 2.7227771 2.7764523 :EIG00086: 2.8885295 2.8885295 2.8885295 2.9033316 2.9310349 :EIG00091: 2.9310349 2.9310349 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568579 0.599124 2.00000000 :BAN00027: 27 0.571195 0.623997 2.00000000 :BAN00028: 28 0.572078 0.624966 2.00000000 :BAN00029: 29 0.600367 0.682788 2.00000000 :BAN00030: 30 0.613453 0.683795 2.00000000 :BAN00031: 31 0.617214 0.688491 2.00000000 :BAN00032: 32 0.653223 0.720838 2.00000000 :BAN00033: 33 0.670313 0.720838 2.00000000 :BAN00034: 34 0.670883 0.729713 2.00000000 :BAN00035: 35 0.691830 0.736762 2.00000000 :BAN00036: 36 0.692217 0.739484 2.00000000 :BAN00037: 37 0.746793 0.786000 0.00000000 :BAN00038: 38 0.751925 0.787449 0.00000000 :BAN00039: 39 0.776405 0.882792 0.00000000 :BAN00040: 40 0.776954 0.973505 0.00000000 :BAN00041: 41 0.898600 1.152177 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81572 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4240 2.5934 2.1540 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3721 6.1713 0.6271 0.0240 0.5266 :VZZ001: EFG INSIDE SPHERE 1 = 2.734632 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4308 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231710 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380751149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3138179995 = 26.300809457 sum_i Sigma_oo(i)*n(i)/2= 81.7882707496 *n/2= 81.9124565363 :EORB -1.05798030863 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.970 0.000 0.000 -103.970 :1S 001: 1S -513.047623869 Ry :2S 001: 2S -58.980134148 Ry :2PP001: 2P* -50.681667209 Ry :2P 001: 2P -49.764298906 Ry :3S 001: 3S -5.641085541 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.205 0.000 0.000 178.205 :1S 002: 1S -130.049674395 Ry :2S 002: 2S -9.057452511 Ry :2PP002: 2P* -5.858511398 Ry :2P 002: 2P -5.811021832 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251694 0.000000 14883.084848 14889.336542 :RTO002: 2 7.324652 0.000000 1886.294972 1893.619624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6728707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892218 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891032 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001032 :DIS : CHARGE DISTANCE ( 0.0001247 for atom 1 spin 1) 0.0001140 :BIG check (qbig,qrms,qtot) 0.416D-04 0.809D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63562 DISTAN 0.0000896 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000472 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9803 Expected 0.1055 Next 0.0589 All 0.9821 :INFO : Bounds 0.808D-01 0.200D+00 0.170D+01 0.808D-01 :DIRM : MEMORY 8/8 RESCALE 3.192 RED 0.980 PRED 0.105 NEXT 0.059 :INFO : DMIXM and Projections 0.808D-01 0.589D-01 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.101D-03 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.327D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.379 0.000 0.000 11.379 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 6.570 6.570 6.570 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 6.569668363 6.569668363 6.569668363 partial forces :FGL002: 2.ATOM -4.681155733 -4.681155733 -4.681155733 partial forces ------- FeSi.scf0 -------- --------- :ITE856:856. 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 = 2.85186 *10**21 V / m**2 V20 TOT/SRF= 2.46978 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 -1.42593 0.00000 0.00000 -1.42593 0.00000 0.00000 0.00000 -1.42593 0.00000 0.00000 -1.42593 0.00000 0.00000 0.00000 2.85186 0.00000 0.00000 2.85186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38502E+00 :EFG002: EFG = -3.07135 *10**21 V / m**2 V20 TOT/SRF= -2.65987 0.05512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53568 0.00000 0.00000 1.53568 0.00000 0.00000 0.00000 1.53568 0.00000 0.00000 1.53568 0.00000 0.00000 0.00000 -3.07135 0.00000 0.00000 -3.07135 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 115.486 0.000 0.000 115.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.291 0.000 0.000 -186.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610926E-03 :DEN : DENSITY INTEGRALS = -5375.554946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601623 -3.1601623 -3.1601623 -3.1561760 -3.1454514 :EIG00006: -3.1454514 -3.1454514 -3.1417761 -3.1417761 -3.1404241 :EIG00011: -3.1404241 -3.1404241 -0.1815097 0.2046094 0.2046094 :EIG00016: 0.2046094 0.4030906 0.4030906 0.4030906 0.5095475 :EIG00021: 0.5095475 0.5095475 0.5369792 0.5568234 0.5568234 :EIG00026: 0.5733003 0.5733003 0.5733003 0.6172166 0.6172166 :EIG00031: 0.6172166 0.7208408 0.7208408 0.7208408 0.7311547 :EIG00036: 0.7311547 0.7852075 0.7852075 0.7852075 0.9735038 :EIG00041: 0.9735038 0.9735038 1.0150071 1.0150071 1.0597635 :EIG00046: 1.0597635 1.0597635 1.1729564 1.2530368 1.2530368 :EIG00051: 1.2530368 1.3937293 1.3937293 1.3937293 1.4904530 :EIG00056: 1.5381933 1.5426389 1.5426389 1.5426389 1.8747596 :EIG00061: 1.8747596 2.0495457 2.0495457 2.0495457 2.1077902 :EIG00066: 2.1495997 2.1495997 2.2019344 2.2019344 2.2019344 :EIG00071: 2.3174386 2.3174386 2.3174386 2.4748179 2.4748179 :EIG00076: 2.4748179 2.5107348 2.5107348 2.5434553 2.5434553 :EIG00081: 2.5434553 2.7227771 2.7227772 2.7227772 2.7764531 :EIG00086: 2.8885310 2.8885310 2.8885310 2.9033317 2.9310347 :EIG00091: 2.9310347 2.9310347 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568582 0.599127 2.00000000 :BAN00027: 27 0.571198 0.623999 2.00000000 :BAN00028: 28 0.572080 0.624968 2.00000000 :BAN00029: 29 0.600369 0.682792 2.00000000 :BAN00030: 30 0.613455 0.683799 2.00000000 :BAN00031: 31 0.617217 0.688494 2.00000000 :BAN00032: 32 0.653225 0.720841 2.00000000 :BAN00033: 33 0.670316 0.720841 2.00000000 :BAN00034: 34 0.670886 0.729717 2.00000000 :BAN00035: 35 0.691832 0.736765 2.00000000 :BAN00036: 36 0.692219 0.739486 2.00000000 :BAN00037: 37 0.746794 0.786002 0.00000000 :BAN00038: 38 0.751927 0.787450 0.00000000 :BAN00039: 39 0.776407 0.882793 0.00000000 :BAN00040: 40 0.776956 0.973504 0.00000000 :BAN00041: 41 0.898601 1.152175 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1714 0.0240 2.1533 4.2916 0.0000 1.4240 2.5934 2.1540 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3721 6.1713 0.6271 0.0240 0.5266 :VZZ001: EFG INSIDE SPHERE 1 = 2.733707 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4308 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231646 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380617168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3138179995 = 26.300809457 sum_i Sigma_oo(i)*n(i)/2= 81.7882707496 *n/2= 81.9124565363 :EORB -1.05798030863 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.092 0.000 0.000 -104.092 :1S 001: 1S -513.047624242 Ry :2S 001: 2S -58.980137084 Ry :2PP001: 2P* -50.681669928 Ry :2P 001: 2P -49.764301641 Ry :3S 001: 3S -5.641083546 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 -130.049689220 Ry :2S 002: 2S -9.057464417 Ry :2PP002: 2P* -5.858523488 Ry :2P 002: 2P -5.811033906 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251667 0.000000 14883.088644 14889.340311 :RTO002: 2 7.324704 0.000000 1886.295098 1893.619802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6728871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0000950 for atom 1 spin 1) 0.0000858 :BIG check (qbig,qrms,qtot) 0.317D-04 0.610D-04 0.858D-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 6.63572 DISTAN 0.0000786 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000422 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.8863 Expected 0.0589 Next 0.0660 All 0.8931 :INFO : Bounds 0.905D-01 0.200D+00 0.151D+01 0.905D-01 :DIRM : MEMORY 8/8 RESCALE 3.186 RED 0.886 PRED 0.059 NEXT 0.066 :INFO : DMIXM and Projections 0.905D-01 0.660D-01 :DIRP : |BROYD|= 0.183D-04 |PRATT|= 0.992D-04 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.326D-04 |PRATT|= 0.327D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.394 0.000 0.000 11.394 partial forces :FOR002: 2.ATOM 8.109 0.000 0.000 -8.109 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.578 6.578 6.578 partial forces :FCA002: 2.ATOM -4.682 -4.682 -4.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.578328616 6.578328616 6.578328616 partial forces :FGL002: 2.ATOM -4.681733083 -4.681733083 -4.681733083 partial forces ------- FeSi.scf0 -------- --------- :ITE857:857. 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 = 2.85222 *10**21 V / m**2 V20 TOT/SRF= 2.47009 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 -1.42611 0.00000 0.00000 -1.42611 0.00000 0.00000 0.00000 -1.42611 0.00000 0.00000 -1.42611 0.00000 0.00000 0.00000 2.85222 0.00000 0.00000 2.85222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38502E+00 :EFG002: EFG = -3.07134 *10**21 V / m**2 V20 TOT/SRF= -2.65986 0.05512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53567 0.00000 0.00000 1.53567 0.00000 0.00000 0.00000 1.53567 0.00000 0.00000 1.53567 0.00000 0.00000 0.00000 -3.07134 0.00000 0.00000 -3.07134 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 115.503 0.000 0.000 115.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.290 0.000 0.000 -186.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886204E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610927E-03 :DEN : DENSITY INTEGRALS = -5375.554971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601630 -3.1601630 -3.1601630 -3.1561767 -3.1454508 :EIG00006: -3.1454508 -3.1454508 -3.1417755 -3.1417755 -3.1404235 :EIG00011: -3.1404235 -3.1404235 -0.1815096 0.2046095 0.2046095 :EIG00016: 0.2046095 0.4030908 0.4030908 0.4030908 0.5095475 :EIG00021: 0.5095475 0.5095475 0.5369790 0.5568235 0.5568235 :EIG00026: 0.5733008 0.5733008 0.5733008 0.6172171 0.6172171 :EIG00031: 0.6172171 0.7208410 0.7208410 0.7208410 0.7311554 :EIG00036: 0.7311554 0.7852074 0.7852074 0.7852074 0.9735037 :EIG00041: 0.9735037 0.9735037 1.0150072 1.0150072 1.0597639 :EIG00046: 1.0597639 1.0597639 1.1729565 1.2530370 1.2530370 :EIG00051: 1.2530370 1.3937294 1.3937294 1.3937294 1.4904529 :EIG00056: 1.5381935 1.5426391 1.5426391 1.5426391 1.8747598 :EIG00061: 1.8747598 2.0495458 2.0495458 2.0495458 2.1077903 :EIG00066: 2.1495997 2.1495997 2.2019345 2.2019345 2.2019345 :EIG00071: 2.3174387 2.3174387 2.3174387 2.4748181 2.4748181 :EIG00076: 2.4748181 2.5107349 2.5107349 2.5434556 2.5434556 :EIG00081: 2.5434556 2.7227774 2.7227774 2.7227774 2.7764534 :EIG00086: 2.8885312 2.8885312 2.8885312 2.9033318 2.9310349 :EIG00091: 2.9310349 2.9310349 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568582 0.599128 2.00000000 :BAN00027: 27 0.571198 0.623999 2.00000000 :BAN00028: 28 0.572081 0.624968 2.00000000 :BAN00029: 29 0.600369 0.682792 2.00000000 :BAN00030: 30 0.613455 0.683799 2.00000000 :BAN00031: 31 0.617217 0.688495 2.00000000 :BAN00032: 32 0.653225 0.720841 2.00000000 :BAN00033: 33 0.670316 0.720841 2.00000000 :BAN00034: 34 0.670886 0.729718 2.00000000 :BAN00035: 35 0.691832 0.736765 2.00000000 :BAN00036: 36 0.692219 0.739486 2.00000000 :BAN00037: 37 0.746794 0.786002 0.00000000 :BAN00038: 38 0.751927 0.787450 0.00000000 :BAN00039: 39 0.776407 0.882793 0.00000000 :BAN00040: 40 0.776956 0.973504 0.00000000 :BAN00041: 41 0.898601 1.152175 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1722 0.0240 2.1532 4.2916 0.0000 1.4242 2.5933 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3721 6.1721 0.6271 0.0239 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.714195 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840574 :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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2188 0.9163 0.4307 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231955 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380000978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3024370963 = 26.2992262231 sum_i Sigma_oo(i)*n(i)/2= 81.776989947 *n/2= 81.9039201517 :EORB -1.05881658176 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.106 0.000 0.000 -104.106 :1S 001: 1S -513.047623746 Ry :2S 001: 2S -58.980136950 Ry :2PP001: 2P* -50.681669750 Ry :2P 001: 2P -49.764301467 Ry :3S 001: 3S -5.641083349 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.180 0.000 0.000 178.180 :1S 002: 1S -130.049688972 Ry :2S 002: 2S -9.057464493 Ry :2PP002: 2P* -5.858523539 Ry :2P 002: 2P -5.811033958 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251139 0.000000 14883.089166 14889.340305 :RTO002: 2 7.324281 0.000000 1886.295109 1893.619390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003467 :DIS : CHARGE DISTANCE ( 0.0007418 for atom 1 spin 1) 0.0005443 :BIG check (qbig,qrms,qtot) 0.247D-03 0.409D-03 0.544D-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 6.63572 DISTAN 0.0001013 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001010 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.9218 Expected 0.0660 Next 0.0301 All 2.3098 :INFO : Bounds 0.453D-01 0.200D+00 0.333D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 3.265 RED 1.922 PRED 0.066 NEXT 0.030 :INFO : DMIXM and Projections 0.453D-01 0.301D-01 :DIRP : |BROYD|= 0.386D-04 |PRATT|= 0.655D-04 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.783D-04 |PRATT|= 0.378D-03 ANGLE= 103.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728682 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.397 0.000 0.000 11.397 partial forces :FOR002: 2.ATOM 8.110 0.000 0.000 -8.110 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.580 6.580 6.580 partial forces :FCA002: 2.ATOM -4.682 -4.682 -4.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.580060667 6.580060667 6.580060667 partial forces :FGL002: 2.ATOM -4.682310433 -4.682310433 -4.682310433 partial forces ------- FeSi.scf0 -------- --------- :ITE858:858. 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 = 2.85209 *10**21 V / m**2 V20 TOT/SRF= 2.46998 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 -1.42604 0.00000 0.00000 -1.42604 0.00000 0.00000 0.00000 -1.42604 0.00000 0.00000 -1.42604 0.00000 0.00000 0.00000 2.85209 0.00000 0.00000 2.85209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38502E+00 :EFG002: EFG = -3.07135 *10**21 V / m**2 V20 TOT/SRF= -2.65986 0.05512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53567 0.00000 0.00000 1.53567 0.00000 0.00000 0.00000 1.53567 0.00000 0.00000 1.53567 0.00000 0.00000 0.00000 -3.07135 0.00000 0.00000 -3.07135 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 115.467 0.000 0.000 115.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.304 0.000 0.000 -186.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610872E-03 :DEN : DENSITY INTEGRALS = -5375.554861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601642 -3.1601642 -3.1601642 -3.1561779 -3.1454523 :EIG00006: -3.1454523 -3.1454523 -3.1417770 -3.1417770 -3.1404250 :EIG00011: -3.1404250 -3.1404250 -0.1815097 0.2046094 0.2046094 :EIG00016: 0.2046094 0.4030904 0.4030904 0.4030904 0.5095467 :EIG00021: 0.5095467 0.5095467 0.5369781 0.5568227 0.5568227 :EIG00026: 0.5732997 0.5732997 0.5732997 0.6172161 0.6172161 :EIG00031: 0.6172161 0.7208399 0.7208399 0.7208399 0.7311541 :EIG00036: 0.7311541 0.7852063 0.7852063 0.7852063 0.9735033 :EIG00041: 0.9735033 0.9735033 1.0150067 1.0150067 1.0597632 :EIG00046: 1.0597632 1.0597632 1.1729562 1.2530366 1.2530366 :EIG00051: 1.2530366 1.3937293 1.3937293 1.3937293 1.4904528 :EIG00056: 1.5381931 1.5426389 1.5426389 1.5426389 1.8747597 :EIG00061: 1.8747597 2.0495457 2.0495457 2.0495457 2.1077897 :EIG00066: 2.1495997 2.1495997 2.2019345 2.2019345 2.2019345 :EIG00071: 2.3174386 2.3174386 2.3174386 2.4748178 2.4748179 :EIG00076: 2.4748179 2.5107349 2.5107349 2.5434553 2.5434553 :EIG00081: 2.5434553 2.7227772 2.7227772 2.7227772 2.7764532 :EIG00086: 2.8885306 2.8885306 2.8885307 2.9033314 2.9310345 :EIG00091: 2.9310345 2.9310345 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568581 0.599127 2.00000000 :BAN00027: 27 0.571197 0.623998 2.00000000 :BAN00028: 28 0.572080 0.624967 2.00000000 :BAN00029: 29 0.600368 0.682791 2.00000000 :BAN00030: 30 0.613454 0.683798 2.00000000 :BAN00031: 31 0.617216 0.688494 2.00000000 :BAN00032: 32 0.653224 0.720840 2.00000000 :BAN00033: 33 0.670315 0.720840 2.00000000 :BAN00034: 34 0.670885 0.729716 2.00000000 :BAN00035: 35 0.691831 0.736764 2.00000000 :BAN00036: 36 0.692218 0.739485 2.00000000 :BAN00037: 37 0.746793 0.786001 0.00000000 :BAN00038: 38 0.751925 0.787449 0.00000000 :BAN00039: 39 0.776406 0.882792 0.00000000 :BAN00040: 40 0.776955 0.973503 0.00000000 :BAN00041: 41 0.898600 1.152175 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73948 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1722 0.0240 2.1532 4.2916 0.0000 1.4242 2.5933 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 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3721 6.1721 0.6271 0.0239 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.714277 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840571 :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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2188 0.9163 0.4307 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231962 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380071399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3024370963 = 26.2992262231 sum_i Sigma_oo(i)*n(i)/2= 81.776989947 *n/2= 81.9039201517 :EORB -1.05881658176 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.076 0.000 0.000 -104.076 :1S 001: 1S -513.047626621 Ry :2S 001: 2S -58.980138781 Ry :2PP001: 2P* -50.681671714 Ry :2P 001: 2P -49.764303420 Ry :3S 001: 3S -5.641084770 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.193 0.000 0.000 178.193 :1S 002: 1S -130.049687729 Ry :2S 002: 2S -9.057463087 Ry :2PP002: 2P* -5.858522150 Ry :2P 002: 2P -5.811032570 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251140 0.000000 14883.088229 14889.339370 :RTO002: 2 7.324270 0.000000 1886.295084 1893.619355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6711566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9899148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954963 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003521 :DIS : CHARGE DISTANCE ( 0.0007474 for atom 1 spin 1) 0.0005498 :BIG check (qbig,qrms,qtot) 0.249D-03 0.413D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63571 DISTAN 0.0001026 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001019 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0113 Expected 0.0301 Next 0.0223 All 1.0096 :INFO : Bounds 0.448D-01 0.200D+00 0.449D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 3.351 RED 1.011 PRED 0.030 NEXT 0.022 :INFO : DMIXM and Projections 0.448D-01 0.223D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.674D-04 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.191D-03 |PRATT|= 0.378D-03 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.391 0.000 0.000 11.391 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 6.577 6.577 6.577 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 6.576596565 6.576596565 6.576596565 partial forces :FGL002: 2.ATOM -4.682887783 -4.682887783 -4.682887783 partial forces ------- FeSi.scf0 -------- --------- :ITE859:859. 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 = 2.85229 *10**21 V / m**2 V20 TOT/SRF= 2.47016 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 -1.42614 0.00000 0.00000 -1.42614 0.00000 0.00000 0.00000 -1.42614 0.00000 0.00000 -1.42614 0.00000 0.00000 0.00000 2.85229 0.00000 0.00000 2.85229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38502E+00 :EFG002: EFG = -3.07128 *10**21 V / m**2 V20 TOT/SRF= -2.65981 0.05512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53564 0.00000 0.00000 1.53564 0.00000 0.00000 0.00000 1.53564 0.00000 0.00000 1.53564 0.00000 0.00000 0.00000 -3.07128 0.00000 0.00000 -3.07128 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 115.585 0.000 0.000 115.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.250 0.000 0.000 -186.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610966E-03 :DEN : DENSITY INTEGRALS = -5375.555739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96542 -0.82484 v5,v5c,v5x 0.14059 0.96542 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601574 -3.1601574 -3.1601574 -3.1561710 -3.1454451 :EIG00006: -3.1454451 -3.1454451 -3.1417698 -3.1417698 -3.1404178 :EIG00011: -3.1404178 -3.1404178 -0.1815089 0.2046104 0.2046104 :EIG00016: 0.2046104 0.4030919 0.4030919 0.4030919 0.5095504 :EIG00021: 0.5095504 0.5095504 0.5369824 0.5568264 0.5568264 :EIG00026: 0.5733042 0.5733042 0.5733042 0.6172202 0.6172202 :EIG00031: 0.6172202 0.7208451 0.7208451 0.7208451 0.7311600 :EIG00036: 0.7311600 0.7852119 0.7852119 0.7852119 0.9735065 :EIG00041: 0.9735065 0.9735065 1.0150099 1.0150099 1.0597665 :EIG00046: 1.0597665 1.0597665 1.1729580 1.2530383 1.2530383 :EIG00051: 1.2530383 1.3937300 1.3937300 1.3937300 1.4904540 :EIG00056: 1.5381945 1.5426405 1.5426405 1.5426405 1.8747604 :EIG00061: 1.8747604 2.0495469 2.0495469 2.0495469 2.1077924 :EIG00066: 2.1496003 2.1496003 2.2019352 2.2019352 2.2019352 :EIG00071: 2.3174394 2.3174394 2.3174394 2.4748188 2.4748188 :EIG00076: 2.4748188 2.5107354 2.5107354 2.5434564 2.5434564 :EIG00081: 2.5434564 2.7227783 2.7227783 2.7227783 2.7764540 :EIG00086: 2.8885330 2.8885330 2.8885330 2.9033330 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 0.568585 0.599131 2.00000000 :BAN00027: 27 0.571202 0.624003 2.00000000 :BAN00028: 28 0.572084 0.624972 2.00000000 :BAN00029: 29 0.600373 0.682796 2.00000000 :BAN00030: 30 0.613458 0.683804 2.00000000 :BAN00031: 31 0.617220 0.688499 2.00000000 :BAN00032: 32 0.653229 0.720845 2.00000000 :BAN00033: 33 0.670320 0.720845 2.00000000 :BAN00034: 34 0.670890 0.729722 2.00000000 :BAN00035: 35 0.691837 0.736769 2.00000000 :BAN00036: 36 0.692224 0.739490 2.00000000 :BAN00037: 37 0.746799 0.786006 0.00000000 :BAN00038: 38 0.751931 0.787454 0.00000000 :BAN00039: 39 0.776412 0.882796 0.00000000 :BAN00040: 40 0.776961 0.973506 0.00000000 :BAN00041: 41 0.898605 1.152176 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73949 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81567 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1722 0.0240 2.1532 4.2916 0.0000 1.4242 2.5933 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3721 6.1721 0.6271 0.0239 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.714146 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840583 :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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7495 0.2188 0.9163 0.4307 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231953 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379730696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3024370963 = 26.2992262231 sum_i Sigma_oo(i)*n(i)/2= 81.776989947 *n/2= 81.9039201517 :EORB -1.05881658176 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.171 0.000 0.000 -104.171 :1S 001: 1S -513.047610579 Ry :2S 001: 2S -58.980126714 Ry :2PP001: 2P* -50.681659082 Ry :2P 001: 2P -49.764290838 Ry :3S 001: 3S -5.641077448 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.143 0.000 0.000 178.143 :1S 002: 1S -130.049687092 Ry :2S 002: 2S -9.057464668 Ry :2PP002: 2P* -5.858523562 Ry :2P 002: 2P -5.811033986 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251145 0.000000 14883.091312 14889.342457 :RTO002: 2 7.324303 0.000000 1886.295154 1893.619456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003352 :DIS : CHARGE DISTANCE ( 0.0007160 for atom 1 spin 1) 0.0005256 :BIG check (qbig,qrms,qtot) 0.239D-03 0.395D-03 0.526D-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 6.63573 DISTAN 0.0001001 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000973 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9648 Expected 0.0223 Next 0.2497 All 0.9553 :INFO : Bounds 0.469D-01 0.200D+00 0.401D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.440 RED 0.965 PRED 0.022 NEXT 0.250 :INFO : DMIXM and Projections 0.469D-01 0.250D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.707D-04 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.379D-03 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.414 0.000 0.000 11.414 partial forces :FOR002: 2.ATOM 8.107 0.000 0.000 -8.107 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.590 6.590 6.590 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 6.589875621 6.589875621 6.589875621 partial forces :FGL002: 2.ATOM -4.680578383 -4.680578383 -4.680578383 partial forces ------- FeSi.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64202E+00 :EFG001: EFG = 2.85866 *10**21 V / m**2 V20 TOT/SRF= 2.47567 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 -1.42933 0.00000 0.00000 -1.42933 0.00000 0.00000 0.00000 -1.42933 0.00000 0.00000 -1.42933 0.00000 0.00000 0.00000 2.85866 0.00000 0.00000 2.85866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38501E+00 :EFG002: EFG = -3.07142 *10**21 V / m**2 V20 TOT/SRF= -2.65993 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 1.53571 0.00000 0.00000 1.53571 0.00000 0.00000 0.00000 1.53571 0.00000 0.00000 1.53571 0.00000 0.00000 0.00000 -3.07142 0.00000 0.00000 -3.07142 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 116.503 0.000 0.000 116.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.993 0.000 0.000 -185.993 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613076E-03 :DEN : DENSITY INTEGRALS = -5375.556806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14062 0.96545 -0.82483 v5,v5c,v5x 0.14062 0.96545 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601404 -3.1601404 -3.1601404 -3.1561542 -3.1454111 :EIG00006: -3.1454111 -3.1454111 -3.1417358 -3.1417358 -3.1403839 :EIG00011: -3.1403839 -3.1403839 -0.1815084 0.2046093 0.2046093 :EIG00016: 0.2046093 0.4031002 0.4031002 0.4031002 0.5095638 :EIG00021: 0.5095638 0.5095638 0.5370005 0.5568405 0.5568405 :EIG00026: 0.5733289 0.5733289 0.5733289 0.6172422 0.6172422 :EIG00031: 0.6172422 0.7208678 0.7208678 0.7208678 0.7311918 :EIG00036: 0.7311918 0.7852309 0.7852309 0.7852309 0.9735100 :EIG00041: 0.9735100 0.9735100 1.0150179 1.0150179 1.0597799 :EIG00046: 1.0597799 1.0597799 1.1729652 1.2530486 1.2530486 :EIG00051: 1.2530486 1.3937294 1.3937294 1.3937294 1.4904529 :EIG00056: 1.5382025 1.5426405 1.5426405 1.5426405 1.8747606 :EIG00061: 1.8747606 2.0495450 2.0495450 2.0495450 2.1078031 :EIG00066: 2.1495967 2.1495967 2.2019311 2.2019311 2.2019311 :EIG00071: 2.3174408 2.3174408 2.3174408 2.4748234 2.4748234 :EIG00076: 2.4748234 2.5107305 2.5107305 2.5434618 2.5434618 :EIG00081: 2.5434618 2.7227809 2.7227809 2.7227809 2.7764578 :EIG00086: 2.8885444 2.8885444 2.8885444 2.9033381 2.9310400 :EIG00091: 2.9310400 2.9310400 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568608 0.599152 2.00000000 :BAN00027: 27 0.571224 0.624025 2.00000000 :BAN00028: 28 0.572107 0.624993 2.00000000 :BAN00029: 29 0.600393 0.682824 2.00000000 :BAN00030: 30 0.613474 0.683832 2.00000000 :BAN00031: 31 0.617242 0.688525 2.00000000 :BAN00032: 32 0.653252 0.720868 2.00000000 :BAN00033: 33 0.670342 0.720868 2.00000000 :BAN00034: 34 0.670912 0.729754 2.00000000 :BAN00035: 35 0.691860 0.736796 2.00000000 :BAN00036: 36 0.692249 0.739512 2.00000000 :BAN00037: 37 0.746822 0.786024 0.00000000 :BAN00038: 38 0.751952 0.787471 0.00000000 :BAN00039: 39 0.776435 0.882811 0.00000000 :BAN00040: 40 0.776984 0.973510 0.00000000 :BAN00041: 41 0.898621 1.152173 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81569 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1720 0.0240 2.1532 4.2916 0.0000 1.4242 2.5931 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3721 6.1720 0.6271 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.710095 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9163 0.4308 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231628 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378298886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3024370963 = 26.2992262231 sum_i Sigma_oo(i)*n(i)/2= 81.776989947 *n/2= 81.9039201517 :EORB -1.05881658176 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 105.000 0.000 0.000 -105.000 :1S 001: 1S -513.047559576 Ry :2S 001: 2S -58.980100327 Ry :2PP001: 2P* -50.681629768 Ry :2P 001: 2P -49.764261775 Ry :3S 001: 3S -5.641049660 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.897 0.000 0.000 177.897 :1S 002: 1S -130.049732843 Ry :2S 002: 2S -9.057511715 Ry :2PP002: 2P* -5.858570352 Ry :2P 002: 2P -5.811080752 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251056 0.000000 14883.112554 14889.363610 :RTO002: 2 7.324590 0.000000 1886.295738 1893.620329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001894 :DIS : CHARGE DISTANCE ( 0.0006196 for atom 1 spin 1) 0.0004045 :BIG check (qbig,qrms,qtot) 0.207D-03 0.324D-03 0.405D-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 6.63629 DISTAN 0.0000936 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000805 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8829 Expected 0.2497 Next 0.2663 All 0.8317 :INFO : Bounds 0.564D-01 0.200D+00 0.375D+00 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.883 PRED 0.250 NEXT 0.266 :INFO : DMIXM and Projections 0.564D-01 0.266D+00 :DIRP : |BROYD|= 0.843D-04 |PRATT|= 0.813D-04 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.379D-03 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.503 0.000 0.000 11.503 partial forces :FOR002: 2.ATOM 8.096 0.000 0.000 -8.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.641 6.641 6.641 partial forces :FCA002: 2.ATOM -4.674 -4.674 -4.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.641259792 6.641259792 6.641259792 partial forces :FGL002: 2.ATOM -4.674227530 -4.674227530 -4.674227530 partial forces ------- FeSi.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64202E+00 :EFG001: EFG = 2.86144 *10**21 V / m**2 V20 TOT/SRF= 2.47808 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 -1.43072 0.00000 0.00000 -1.43072 0.00000 0.00000 0.00000 -1.43072 0.00000 0.00000 -1.43072 0.00000 0.00000 0.00000 2.86144 0.00000 0.00000 2.86144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38501E+00 :EFG002: EFG = -3.07134 *10**21 V / m**2 V20 TOT/SRF= -2.65986 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 1.53567 0.00000 0.00000 1.53567 0.00000 0.00000 0.00000 1.53567 0.00000 0.00000 1.53567 0.00000 0.00000 0.00000 -3.07134 0.00000 0.00000 -3.07134 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 116.507 0.000 0.000 116.507 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.061 0.000 0.000 -186.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886295E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886295E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612919E-03 :DEN : DENSITY INTEGRALS = -5375.557568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14062 0.96545 -0.82483 v5,v5c,v5x 0.14062 0.96545 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601395 -3.1601395 -3.1601395 -3.1561533 -3.1453985 :EIG00006: -3.1453985 -3.1453985 -3.1417231 -3.1417231 -3.1403713 :EIG00011: -3.1403713 -3.1403713 -0.1815097 0.2046084 0.2046084 :EIG00016: 0.2046084 0.4031013 0.4031013 0.4031013 0.5095640 :EIG00021: 0.5095640 0.5095640 0.5370022 0.5568430 0.5568430 :EIG00026: 0.5733363 0.5733363 0.5733363 0.6172482 0.6172482 :EIG00031: 0.6172482 0.7208742 0.7208742 0.7208742 0.7312033 :EIG00036: 0.7312033 0.7852348 0.7852348 0.7852348 0.9735099 :EIG00041: 0.9735099 0.9735099 1.0150205 1.0150205 1.0597850 :EIG00046: 1.0597850 1.0597850 1.1729664 1.2530511 1.2530511 :EIG00051: 1.2530511 1.3937285 1.3937285 1.3937285 1.4904512 :EIG00056: 1.5382030 1.5426410 1.5426410 1.5426410 1.8747605 :EIG00061: 1.8747605 2.0495439 2.0495439 2.0495439 2.1078012 :EIG00066: 2.1495953 2.1495953 2.2019291 2.2019291 2.2019291 :EIG00071: 2.3174413 2.3174413 2.3174413 2.4748238 2.4748238 :EIG00076: 2.4748238 2.5107292 2.5107292 2.5434629 2.5434629 :EIG00081: 2.5434629 2.7227821 2.7227821 2.7227821 2.7764586 :EIG00086: 2.8885451 2.8885451 2.8885451 2.9033365 2.9310391 :EIG00091: 2.9310391 2.9310391 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568613 0.599158 2.00000000 :BAN00027: 27 0.571230 0.624030 2.00000000 :BAN00028: 28 0.572112 0.624998 2.00000000 :BAN00029: 29 0.600398 0.682834 2.00000000 :BAN00030: 30 0.613478 0.683843 2.00000000 :BAN00031: 31 0.617248 0.688533 2.00000000 :BAN00032: 32 0.653256 0.720874 2.00000000 :BAN00033: 33 0.670348 0.720874 2.00000000 :BAN00034: 34 0.670918 0.729765 2.00000000 :BAN00035: 35 0.691864 0.736804 2.00000000 :BAN00036: 36 0.692255 0.739518 2.00000000 :BAN00037: 37 0.746828 0.786028 0.00000000 :BAN00038: 38 0.751958 0.787475 0.00000000 :BAN00039: 39 0.776442 0.882814 0.00000000 :BAN00040: 40 0.776991 0.973510 0.00000000 :BAN00041: 41 0.898627 1.152172 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73952 :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 = 0.81570 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991425 :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 4.2916 0.0000 1.4242 2.5931 2.1547 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3721 6.1719 0.6271 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.707932 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840686 :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 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4308 0.1573 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231565 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377917873 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3024370963 = 26.2992262231 sum_i Sigma_oo(i)*n(i)/2= 81.776989947 *n/2= 81.9039201517 :EORB -1.05881658176 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 105.006 0.000 0.000 -105.006 :1S 001: 1S -513.047549413 Ry :2S 001: 2S -58.980088656 Ry :2PP001: 2P* -50.681618232 Ry :2P 001: 2P -49.764250229 Ry :3S 001: 3S -5.641040550 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.949 0.000 0.000 177.949 :1S 002: 1S -130.049736360 Ry :2S 002: 2S -9.057514833 Ry :2PP002: 2P* -5.858573505 Ry :2P 002: 2P -5.811083904 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251063 0.000000 14883.112682 14889.363745 :RTO002: 2 7.324637 0.000000 1886.295747 1893.620385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715411 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001695 :DIS : CHARGE DISTANCE ( 0.0005687 for atom 1 spin 1) 0.0003691 :BIG check (qbig,qrms,qtot) 0.190D-03 0.297D-03 0.369D-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 6.63625 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000736 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9206 Expected 0.2663 Next 0.1421 All 0.9149 :INFO : Bounds 0.617D-01 0.200D+00 0.704D+00 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 3.611 RED 0.921 PRED 0.266 NEXT 0.142 :INFO : DMIXM and Projections 0.617D-01 0.142D+00 :DIRP : |BROYD|= 0.661D-03 |PRATT|= 0.844D-04 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.943D-03 |PRATT|= 0.379D-03 ANGLE= 71.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.501 0.000 0.000 11.501 partial forces :FOR002: 2.ATOM 8.112 0.000 0.000 -8.112 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.640 6.640 6.640 partial forces :FCA002: 2.ATOM -4.683 -4.683 -4.683 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.640105092 6.640105092 6.640105092 partial forces :FGL002: 2.ATOM -4.683465134 -4.683465134 -4.683465134 partial forces ------- FeSi.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64202E+00 :EFG001: EFG = 2.87174 *10**21 V / m**2 V20 TOT/SRF= 2.48700 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43587 0.00000 0.00000 -1.43587 0.00000 0.00000 0.00000 -1.43587 0.00000 0.00000 -1.43587 0.00000 0.00000 0.00000 2.87174 0.00000 0.00000 2.87174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38499E+00 :EFG002: EFG = -3.07128 *10**21 V / m**2 V20 TOT/SRF= -2.65981 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 1.53564 0.00000 0.00000 1.53564 0.00000 0.00000 0.00000 1.53564 0.00000 0.00000 1.53564 0.00000 0.00000 0.00000 -3.07128 0.00000 0.00000 -3.07128 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 116.084 0.000 0.000 116.084 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.557 0.000 0.000 -186.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612439E-03 :DEN : DENSITY INTEGRALS = -5375.556790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14060 0.96544 -0.82484 v5,v5c,v5x 0.14060 0.96544 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601679 -3.1601679 -3.1601679 -3.1561822 -3.1453797 :EIG00006: -3.1453797 -3.1453797 -3.1417043 -3.1417043 -3.1403529 :EIG00011: -3.1403529 -3.1403529 -0.1815200 0.2045990 0.2045990 :EIG00016: 0.2045990 0.4030990 0.4030990 0.4030990 0.5095477 :EIG00021: 0.5095477 0.5095477 0.5369890 0.5568358 0.5568358 :EIG00026: 0.5733456 0.5733456 0.5733456 0.6172537 0.6172537 :EIG00031: 0.6172537 0.7208766 0.7208766 0.7208766 0.7312230 :EIG00036: 0.7312230 0.7852245 0.7852245 0.7852245 0.9734939 :EIG00041: 0.9734939 0.9734939 1.0150149 1.0150149 1.0597903 :EIG00046: 1.0597903 1.0597903 1.1729622 1.2530530 1.2530530 :EIG00051: 1.2530530 1.3937206 1.3937206 1.3937206 1.4904388 :EIG00056: 1.5381978 1.5426350 1.5426350 1.5426350 1.8747555 :EIG00061: 1.8747555 2.0495326 2.0495326 2.0495326 2.1077799 :EIG00066: 2.1495852 2.1495852 2.2019171 2.2019171 2.2019171 :EIG00071: 2.3174384 2.3174384 2.3174384 2.4748207 2.4748207 :EIG00076: 2.4748207 2.5107203 2.5107203 2.5434606 2.5434606 :EIG00081: 2.5434606 2.7227805 2.7227805 2.7227805 2.7764566 :EIG00086: 2.8885363 2.8885363 2.8885364 2.9033230 2.9310258 :EIG00091: 2.9310258 2.9310258 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568615 0.599162 2.00000000 :BAN00027: 27 0.571232 0.624027 2.00000000 :BAN00028: 28 0.572114 0.624994 2.00000000 :BAN00029: 29 0.600401 0.682851 2.00000000 :BAN00030: 30 0.613475 0.683861 2.00000000 :BAN00031: 31 0.617254 0.688540 2.00000000 :BAN00032: 32 0.653252 0.720877 2.00000000 :BAN00033: 33 0.670348 0.720877 2.00000000 :BAN00034: 34 0.670919 0.729785 2.00000000 :BAN00035: 35 0.691855 0.736811 2.00000000 :BAN00036: 36 0.692255 0.739516 2.00000000 :BAN00037: 37 0.746825 0.786023 0.00000000 :BAN00038: 38 0.751954 0.787470 0.00000000 :BAN00039: 39 0.776444 0.882807 0.00000000 :BAN00040: 40 0.776992 0.973494 0.00000000 :BAN00041: 41 0.898627 1.152160 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73952 :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 = 0.81570 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991371 :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 2.1533 4.2916 0.0000 1.4242 2.5929 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3721 6.1719 0.6271 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.699360 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840710 :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 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4308 0.1573 0.5670 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231285 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377947389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3024370963 = 26.2992262231 sum_i Sigma_oo(i)*n(i)/2= 81.776989947 *n/2= 81.9039201517 :EORB -1.05881658176 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.730 0.000 0.000 -104.730 :1S 001: 1S -513.047576672 Ry :2S 001: 2S -58.980094868 Ry :2PP001: 2P* -50.681627153 Ry :2P 001: 2P -49.764258912 Ry :3S 001: 3S -5.641037214 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.364 0.000 0.000 178.364 :1S 002: 1S -130.049747484 Ry :2S 002: 2S -9.057520023 Ry :2PP002: 2P* -5.858579156 Ry :2P 002: 2P -5.811089546 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251060 0.000000 14883.097863 14889.348922 :RTO002: 2 7.324691 0.000000 1886.295394 1893.620085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001553 :DIS : CHARGE DISTANCE ( 0.0005087 for atom 1 spin 1) 0.0003320 :BIG check (qbig,qrms,qtot) 0.170D-03 0.266D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63619 DISTAN 0.0000502 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000662 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.7565 Expected 0.1421 Next 0.1171 All 0.8854 :INFO : Bounds 0.697D-01 0.200D+00 0.854D+00 0.697D-01 :DIRM : MEMORY 8/8 RESCALE 3.769 RED 0.757 PRED 0.142 NEXT 0.117 :INFO : DMIXM and Projections 0.697D-01 0.117D+00 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.576D-04 ANGLE= 70.3 DEGREES :DIRB : |BROYD|= 0.372D-03 |PRATT|= 0.380D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.728590 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.354 0.000 0.000 11.354 partial forces :FOR002: 2.ATOM 8.193 0.000 0.000 -8.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.555 6.555 6.555 partial forces :FCA002: 2.ATOM -4.730 -4.730 -4.730 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.555234607 6.555234607 6.555234607 partial forces :FGL002: 2.ATOM -4.730230503 -4.730230503 -4.730230503 partial forces ------- FeSi.scf0 -------- --------- :ITE863:863. 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 = 2.87135 *10**21 V / m**2 V20 TOT/SRF= 2.48666 0.10908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43568 0.00000 0.00000 -1.43568 0.00000 0.00000 0.00000 -1.43568 0.00000 0.00000 -1.43568 0.00000 0.00000 0.00000 2.87135 0.00000 0.00000 2.87135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38499E+00 :EFG002: EFG = -3.07125 *10**21 V / m**2 V20 TOT/SRF= -2.65978 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 1.53563 0.00000 0.00000 1.53563 0.00000 0.00000 0.00000 1.53563 0.00000 0.00000 1.53563 0.00000 0.00000 0.00000 -3.07125 0.00000 0.00000 -3.07125 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 115.966 0.000 0.000 115.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.628 0.000 0.000 -186.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612664E-03 :DEN : DENSITY INTEGRALS = -5375.556050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601783 -3.1601783 -3.1601783 -3.1561927 -3.1453884 :EIG00006: -3.1453884 -3.1453884 -3.1417130 -3.1417130 -3.1403616 :EIG00011: -3.1403616 -3.1403616 -0.1815224 0.2045966 0.2045966 :EIG00016: 0.2045966 0.4030961 0.4030961 0.4030961 0.5095419 :EIG00021: 0.5095419 0.5095419 0.5369823 0.5568298 0.5568298 :EIG00026: 0.5733391 0.5733391 0.5733391 0.6172475 0.6172475 :EIG00031: 0.6172475 0.7208695 0.7208695 0.7208695 0.7312157 :EIG00036: 0.7312157 0.7852160 0.7852160 0.7852160 0.9734889 :EIG00041: 0.9734889 0.9734889 1.0150097 1.0150097 1.0597858 :EIG00046: 1.0597858 1.0597858 1.1729590 1.2530496 1.2530496 :EIG00051: 1.2530496 1.3937183 1.3937183 1.3937183 1.4904372 :EIG00056: 1.5381948 1.5426321 1.5426321 1.5426321 1.8747534 :EIG00061: 1.8747534 2.0495300 2.0495300 2.0495300 2.1077735 :EIG00066: 2.1495830 2.1495830 2.2019156 2.2019156 2.2019156 :EIG00071: 2.3174365 2.3174365 2.3174365 2.4748183 2.4748183 :EIG00076: 2.4748183 2.5107185 2.5107185 2.5434575 2.5434575 :EIG00081: 2.5434575 2.7227779 2.7227779 2.7227779 2.7764537 :EIG00086: 2.8885314 2.8885314 2.8885314 2.9033202 2.9310219 :EIG00091: 2.9310219 2.9310219 ******************************************************** :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 0.568609 0.599157 2.00000000 :BAN00027: 27 0.571226 0.624020 2.00000000 :BAN00028: 28 0.572108 0.624987 2.00000000 :BAN00029: 29 0.600394 0.682844 2.00000000 :BAN00030: 30 0.613470 0.683854 2.00000000 :BAN00031: 31 0.617248 0.688533 2.00000000 :BAN00032: 32 0.653244 0.720870 2.00000000 :BAN00033: 33 0.670341 0.720870 2.00000000 :BAN00034: 34 0.670911 0.729777 2.00000000 :BAN00035: 35 0.691847 0.736804 2.00000000 :BAN00036: 36 0.692247 0.739509 2.00000000 :BAN00037: 37 0.746816 0.786016 0.00000000 :BAN00038: 38 0.751946 0.787463 0.00000000 :BAN00039: 39 0.776436 0.882801 0.00000000 :BAN00040: 40 0.776984 0.973489 0.00000000 :BAN00041: 41 0.898621 1.152158 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81577 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991287 :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 2.1533 4.2916 0.0000 1.4235 2.5923 2.1560 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3718 6.1717 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.687533 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 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231429 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378053291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3009580312 = 26.2996952661 sum_i Sigma_oo(i)*n(i)/2= 81.7788172093 *n/2= 81.8971017816 :EORB -1.0572468549 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.675 0.000 0.000 -104.675 :1S 001: 1S -513.047592723 Ry :2S 001: 2S -58.980106594 Ry :2PP001: 2P* -50.681639439 Ry :2P 001: 2P -49.764271149 Ry :3S 001: 3S -5.641046681 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.429 0.000 0.000 178.429 :1S 002: 1S -130.049736520 Ry :2S 002: 2S -9.057512666 Ry :2PP002: 2P* -5.858571530 Ry :2P 002: 2P -5.811081940 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251177 0.000000 14883.090219 14889.341396 :RTO002: 2 7.324785 0.000000 1886.295162 1893.619947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6718664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001324 :DIS : CHARGE DISTANCE ( 0.0004572 for atom 1 spin 1) 0.0002948 :BIG check (qbig,qrms,qtot) 0.152D-03 0.238D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63629 DISTAN 0.0000911 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000727 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.4997 Expected 0.1171 Next 0.0737 All 1.1200 :INFO : Bounds 0.622D-01 0.200D+00 0.136D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 1.500 PRED 0.117 NEXT 0.074 :INFO : DMIXM and Projections 0.622D-01 0.737D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.961D-04 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.628D-03 |PRATT|= 0.381D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.291 0.000 0.000 11.291 partial forces :FOR002: 2.ATOM 8.199 0.000 0.000 -8.199 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.519 6.519 6.519 partial forces :FCA002: 2.ATOM -4.734 -4.734 -4.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.518861542 6.518861542 6.518861542 partial forces :FGL002: 2.ATOM -4.733694604 -4.733694604 -4.733694604 partial forces ------- FeSi.scf0 -------- --------- :ITE864:864. 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 = 2.86840 *10**21 V / m**2 V20 TOT/SRF= 2.48411 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43420 0.00000 0.00000 -1.43420 0.00000 0.00000 0.00000 -1.43420 0.00000 0.00000 -1.43420 0.00000 0.00000 0.00000 2.86840 0.00000 0.00000 2.86840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38500E+00 :EFG002: EFG = -3.07121 *10**21 V / m**2 V20 TOT/SRF= -2.65975 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 1.53561 0.00000 0.00000 1.53561 0.00000 0.00000 0.00000 1.53561 0.00000 0.00000 1.53561 0.00000 0.00000 0.00000 -3.07121 0.00000 0.00000 -3.07121 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 115.843 0.000 0.000 115.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.595 0.000 0.000 -186.595 :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 0.3612078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612078E-03 :DEN : DENSITY INTEGRALS = -5375.556031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601747 -3.1601747 -3.1601747 -3.1561889 -3.1453964 :EIG00006: -3.1453964 -3.1453964 -3.1417211 -3.1417211 -3.1403695 :EIG00011: -3.1403695 -3.1403695 -0.1815203 0.2045989 0.2045989 :EIG00016: 0.2045989 0.4030954 0.4030954 0.4030954 0.5095429 :EIG00021: 0.5095429 0.5095429 0.5369822 0.5568295 0.5568295 :EIG00026: 0.5733341 0.5733341 0.5733341 0.6172436 0.6172436 :EIG00031: 0.6172436 0.7208661 0.7208661 0.7208661 0.7312077 :EIG00036: 0.7312077 0.7852159 0.7852159 0.7852159 0.9734919 :EIG00041: 0.9734919 0.9734919 1.0150103 1.0150103 1.0597832 :EIG00046: 1.0597832 1.0597832 1.1729588 1.2530481 1.2530481 :EIG00051: 1.2530481 1.3937203 1.3937203 1.3937203 1.4904395 :EIG00056: 1.5381946 1.5426338 1.5426338 1.5426338 1.8747547 :EIG00061: 1.8747547 2.0495328 2.0495328 2.0495328 2.1077763 :EIG00066: 2.1495860 2.1495860 2.2019186 2.2019186 2.2019186 :EIG00071: 2.3174371 2.3174371 2.3174371 2.4748184 2.4748184 :EIG00076: 2.4748184 2.5107214 2.5107214 2.5434576 2.5434576 :EIG00081: 2.5434576 2.7227783 2.7227783 2.7227783 2.7764541 :EIG00086: 2.8885317 2.8885317 2.8885317 2.9033217 2.9310242 :EIG00091: 2.9310242 2.9310242 ******************************************************** :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 0.568606 0.599153 2.00000000 :BAN00027: 27 0.571222 0.624017 2.00000000 :BAN00028: 28 0.572104 0.624985 2.00000000 :BAN00029: 29 0.600391 0.682837 2.00000000 :BAN00030: 30 0.613468 0.683847 2.00000000 :BAN00031: 31 0.617244 0.688528 2.00000000 :BAN00032: 32 0.653242 0.720866 2.00000000 :BAN00033: 33 0.670338 0.720866 2.00000000 :BAN00034: 34 0.670908 0.729769 2.00000000 :BAN00035: 35 0.691845 0.736799 2.00000000 :BAN00036: 36 0.692244 0.739506 2.00000000 :BAN00037: 37 0.746814 0.786015 0.00000000 :BAN00038: 38 0.751944 0.787462 0.00000000 :BAN00039: 39 0.776433 0.882801 0.00000000 :BAN00040: 40 0.776981 0.973492 0.00000000 :BAN00041: 41 0.898619 1.152161 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73951 :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 = 0.81577 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991318 :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 2.1533 4.2916 0.0000 1.4235 2.5924 2.1560 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3718 6.1718 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.689914 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231566 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378230166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3009580312 = 26.2996952661 sum_i Sigma_oo(i)*n(i)/2= 81.7788172093 *n/2= 81.8971017816 :EORB -1.0572468549 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.523 0.000 0.000 -104.523 :1S 001: 1S -513.047597235 Ry :2S 001: 2S -58.980109154 Ry :2PP001: 2P* -50.681642207 Ry :2P 001: 2P -49.764273899 Ry :3S 001: 3S -5.641050693 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.407 0.000 0.000 178.407 :1S 002: 1S -130.049730469 Ry :2S 002: 2S -9.057504622 Ry :2PP002: 2P* -5.858563670 Ry :2P 002: 2P -5.811074075 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251196 0.000000 14883.089964 14889.341160 :RTO002: 2 7.324729 0.000000 1886.295164 1893.619893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6718120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001597 :DIS : CHARGE DISTANCE ( 0.0004730 for atom 1 spin 1) 0.0003163 :BIG check (qbig,qrms,qtot) 0.158D-03 0.250D-03 0.316D-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 6.63611 DISTAN 0.0000791 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000708 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9230 Expected 0.0737 Next 0.0714 All 0.9676 :INFO : Bounds 0.643D-01 0.200D+00 0.140D+01 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 0.923 PRED 0.074 NEXT 0.071 :INFO : DMIXM and Projections 0.643D-01 0.714D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.894D-04 ANGLE= 126.5 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.382D-03 ANGLE= 123.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6954305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.320 0.000 0.000 11.320 partial forces :FOR002: 2.ATOM 8.188 0.000 0.000 -8.188 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.536 6.536 6.536 partial forces :FCA002: 2.ATOM -4.727 -4.727 -4.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.535604698 6.535604698 6.535604698 partial forces :FGL002: 2.ATOM -4.727343752 -4.727343752 -4.727343752 partial forces ------- FeSi.scf0 -------- --------- :ITE865:865. 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 = 2.86887 *10**21 V / m**2 V20 TOT/SRF= 2.48451 0.10907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43444 0.00000 0.00000 -1.43444 0.00000 0.00000 0.00000 -1.43444 0.00000 0.00000 -1.43444 0.00000 0.00000 0.00000 2.86887 0.00000 0.00000 2.86887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38500E+00 :EFG002: EFG = -3.07125 *10**21 V / m**2 V20 TOT/SRF= -2.65978 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 1.53562 0.00000 0.00000 1.53562 0.00000 0.00000 0.00000 1.53562 0.00000 0.00000 1.53562 0.00000 0.00000 0.00000 -3.07125 0.00000 0.00000 -3.07125 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 115.842 0.000 0.000 115.842 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.618 0.000 0.000 -186.618 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612427E-03 :DEN : DENSITY INTEGRALS = -5375.555719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96543 -0.82484 v5,v5c,v5x 0.14058 0.96543 -0.82484 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601804 -3.1601804 -3.1601804 -3.1561946 -3.1453993 :EIG00006: -3.1453993 -3.1453993 -3.1417239 -3.1417239 -3.1403724 :EIG00011: -3.1403724 -3.1403724 -0.1815214 0.2045977 0.2045977 :EIG00016: 0.2045977 0.4030944 0.4030944 0.4030944 0.5095404 :EIG00021: 0.5095404 0.5095404 0.5369793 0.5568268 0.5568268 :EIG00026: 0.5733319 0.5733319 0.5733319 0.6172415 0.6172415 :EIG00031: 0.6172415 0.7208633 0.7208633 0.7208633 0.7312055 :EIG00036: 0.7312055 0.7852119 0.7852119 0.7852119 0.9734892 :EIG00041: 0.9734892 0.9734892 1.0150079 1.0150079 1.0597816 :EIG00046: 1.0597816 1.0597816 1.1729577 1.2530469 1.2530469 :EIG00051: 1.2530469 1.3937192 1.3937192 1.3937192 1.4904388 :EIG00056: 1.5381936 1.5426324 1.5426324 1.5426324 1.8747537 :EIG00061: 1.8747537 2.0495314 2.0495314 2.0495314 2.1077735 :EIG00066: 2.1495847 2.1495847 2.2019178 2.2019178 2.2019178 :EIG00071: 2.3174363 2.3174363 2.3174363 2.4748176 2.4748176 :EIG00076: 2.4748176 2.5107204 2.5107204 2.5434563 2.5434563 :EIG00081: 2.5434563 2.7227772 2.7227772 2.7227772 2.7764530 :EIG00086: 2.8885297 2.8885297 2.8885297 2.9033207 2.9310224 :EIG00091: 2.9310224 2.9310224 ******************************************************** :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 0.568603 0.599151 2.00000000 :BAN00027: 27 0.571220 0.624014 2.00000000 :BAN00028: 28 0.572102 0.624982 2.00000000 :BAN00029: 29 0.600389 0.682835 2.00000000 :BAN00030: 30 0.613466 0.683845 2.00000000 :BAN00031: 31 0.617242 0.688525 2.00000000 :BAN00032: 32 0.653239 0.720863 2.00000000 :BAN00033: 33 0.670335 0.720863 2.00000000 :BAN00034: 34 0.670906 0.729767 2.00000000 :BAN00035: 35 0.691842 0.736796 2.00000000 :BAN00036: 36 0.692241 0.739503 2.00000000 :BAN00037: 37 0.746810 0.786012 0.00000000 :BAN00038: 38 0.751940 0.787458 0.00000000 :BAN00039: 39 0.776429 0.882798 0.00000000 :BAN00040: 40 0.776978 0.973489 0.00000000 :BAN00041: 41 0.898616 1.152160 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73950 :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 = 0.81576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991329 :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 2.1533 4.2916 0.0000 1.4235 2.5924 2.1560 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3718 6.1718 0.6272 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.689293 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840719 :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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231520 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378424187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3009580312 = 26.2996952661 sum_i Sigma_oo(i)*n(i)/2= 81.7788172093 *n/2= 81.8971017816 :EORB -1.0572468549 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.558 0.000 0.000 -104.558 :1S 001: 1S -513.047602509 Ry :2S 001: 2S -58.980114152 Ry :2PP001: 2P* -50.681647254 Ry :2P 001: 2P -49.764278941 Ry :3S 001: 3S -5.641054667 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.428 0.000 0.000 178.428 :1S 002: 1S -130.049725480 Ry :2S 002: 2S -9.057502454 Ry :2PP002: 2P* -5.858561282 Ry :2P 002: 2P -5.811071699 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251192 0.000000 14883.087396 14889.338588 :RTO002: 2 7.324715 0.000000 1886.295075 1893.619790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6954302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001658 :DIS : CHARGE DISTANCE ( 0.0004913 for atom 1 spin 1) 0.0003286 :BIG check (qbig,qrms,qtot) 0.164D-03 0.259D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63623 DISTAN 0.0000853 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000747 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0663 Expected 0.0714 Next 0.2846 All 1.0559 :INFO : Bounds 0.609D-01 0.200D+00 0.351D+00 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 1.066 PRED 0.071 NEXT 0.285 :INFO : DMIXM and Projections 0.609D-01 0.285D+00 :DIRP : |BROYD|= 0.167D-02 |PRATT|= 0.947D-04 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.411D-02 |PRATT|= 0.382D-03 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.284 0.000 0.000 11.284 partial forces :FOR002: 2.ATOM 8.190 0.000 0.000 -8.190 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.515 6.515 6.515 partial forces :FCA002: 2.ATOM -4.728 -4.728 -4.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.514820090 6.514820090 6.514820090 partial forces :FGL002: 2.ATOM -4.728498452 -4.728498452 -4.728498452 partial forces ------- FeSi.scf0 -------- --------- :ITE866:866. 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 = 2.86570 *10**21 V / m**2 V20 TOT/SRF= 2.48177 0.10905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43285 0.00000 0.00000 -1.43285 0.00000 0.00000 0.00000 -1.43285 0.00000 0.00000 -1.43285 0.00000 0.00000 0.00000 2.86570 0.00000 0.00000 2.86570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38500E+00 :EFG002: EFG = -3.07075 *10**21 V / m**2 V20 TOT/SRF= -2.65935 0.05515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53537 0.00000 0.00000 1.53537 0.00000 0.00000 0.00000 1.53537 0.00000 0.00000 1.53537 0.00000 0.00000 0.00000 -3.07075 0.00000 0.00000 -3.07075 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 115.857 0.000 0.000 115.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.461 0.000 0.000 -186.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608322E-03 :DEN : DENSITY INTEGRALS = -5375.563593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14060 0.96542 -0.82482 v5,v5c,v5x 0.14060 0.96542 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1600842 -3.1600842 -3.1600842 -3.1560980 -3.1453253 :EIG00006: -3.1453253 -3.1453253 -3.1416497 -3.1416497 -3.1402980 :EIG00011: -3.1402980 -3.1402980 -0.1815143 0.2046077 0.2046077 :EIG00016: 0.2046077 0.4031096 0.4031096 0.4031096 0.5095780 :EIG00021: 0.5095780 0.5095780 0.5370290 0.5568727 0.5568727 :EIG00026: 0.5733812 0.5733812 0.5733812 0.6172837 0.6172837 :EIG00031: 0.6172837 0.7209225 0.7209225 0.7209225 0.7312654 :EIG00036: 0.7312654 0.7852846 0.7852846 0.7852846 0.9735274 :EIG00041: 0.9735274 0.9735274 1.0150485 1.0150485 1.0598144 :EIG00046: 1.0598144 1.0598144 1.1729746 1.2530673 1.2530673 :EIG00051: 1.2530673 1.3937282 1.3937282 1.3937282 1.4904462 :EIG00056: 1.5382051 1.5426477 1.5426477 1.5426477 1.8747623 :EIG00061: 1.8747623 2.0495441 2.0495441 2.0495441 2.1078013 :EIG00066: 2.1495932 2.1495932 2.2019206 2.2019206 2.2019206 :EIG00071: 2.3174436 2.3174436 2.3174436 2.4748253 2.4748253 :EIG00076: 2.4748253 2.5107256 2.5107256 2.5434709 2.5434709 :EIG00081: 2.5434709 2.7227915 2.7227915 2.7227915 2.7764606 :EIG00086: 2.8885546 2.8885546 2.8885546 2.9033308 2.9310397 :EIG00091: 2.9310397 2.9310397 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568652 0.599192 2.00000000 :BAN00027: 27 0.571268 0.624072 2.00000000 :BAN00028: 28 0.572150 0.625040 2.00000000 :BAN00029: 29 0.600437 0.682890 2.00000000 :BAN00030: 30 0.613505 0.683899 2.00000000 :BAN00031: 31 0.617284 0.688584 2.00000000 :BAN00032: 32 0.653302 0.720922 2.00000000 :BAN00033: 33 0.670391 0.720922 2.00000000 :BAN00034: 34 0.670962 0.729827 2.00000000 :BAN00035: 35 0.691908 0.736856 2.00000000 :BAN00036: 36 0.692303 0.739568 2.00000000 :BAN00037: 37 0.746884 0.786073 0.00000000 :BAN00038: 38 0.752012 0.787519 0.00000000 :BAN00039: 39 0.776496 0.882848 0.00000000 :BAN00040: 40 0.777045 0.973527 0.00000000 :BAN00041: 41 0.898669 1.152169 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73957 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1715 0.0240 2.1533 4.2916 0.0000 1.4234 2.5923 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 -3.1481 0.0001 -3.1461 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3718 6.1714 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.694532 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1517 0.0005 -3.1509 0.0004 -3.1498 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231821 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.374592077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3009580312 = 26.2996952661 sum_i Sigma_oo(i)*n(i)/2= 81.7788172093 *n/2= 81.8971017816 :EORB -1.0572468549 ------- 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 -513.047479383 Ry :2S 001: 2S -58.979995498 Ry :2PP001: 2P* -50.681527488 Ry :2P 001: 2P -49.764159284 Ry :3S 001: 3S -5.640969504 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.278 0.000 0.000 178.278 :1S 002: 1S -130.049772899 Ry :2S 002: 2S -9.057531981 Ry :2PP002: 2P* -5.858592234 Ry :2P 002: 2P -5.811102571 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251273 0.000000 14883.112342 14889.363615 :RTO002: 2 7.325076 0.000000 1886.295883 1893.620959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6724740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0000678 for atom 1 spin 1) 0.0000445 :BIG check (qbig,qrms,qtot) 0.226D-04 0.355D-04 0.445D-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 6.63470 DISTAN 0.0000574 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000167 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.5012 Expected 0.2846 Next 0.7549 All 0.2642 :INFO : Bounds 0.122D+00 0.200D+00 0.132D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 3.729 RED 0.501 PRED 0.285 NEXT 0.755 :INFO : DMIXM and Projections 0.122D+00 0.755D+00 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.114D-03 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.762D-03 |PRATT|= 0.201D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6953531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.628 0.000 0.000 11.628 partial forces :FOR002: 2.ATOM 8.183 0.000 0.000 -8.183 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.713 6.713 6.713 partial forces :FCA002: 2.ATOM -4.724 -4.724 -4.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.713428572 6.713428572 6.713428572 partial forces :FGL002: 2.ATOM -4.724457001 -4.724457001 -4.724457001 partial forces ------- FeSi.scf0 -------- --------- :ITE867:867. 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 = 2.85848 *10**21 V / m**2 V20 TOT/SRF= 2.47551 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 -1.42924 0.00000 0.00000 -1.42924 0.00000 0.00000 0.00000 -1.42924 0.00000 0.00000 -1.42924 0.00000 0.00000 0.00000 2.85848 0.00000 0.00000 2.85848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38500E+00 :EFG002: EFG = -3.07076 *10**21 V / m**2 V20 TOT/SRF= -2.65935 0.05516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53538 0.00000 0.00000 1.53538 0.00000 0.00000 0.00000 1.53538 0.00000 0.00000 1.53538 0.00000 0.00000 0.00000 -3.07076 0.00000 0.00000 -3.07076 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 115.677 0.000 0.000 115.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.403 0.000 0.000 -186.403 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607976E-03 :DEN : DENSITY INTEGRALS = -5375.564243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96541 -0.82482 v5,v5c,v5x 0.14059 0.96541 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1600656 -3.1600656 -3.1600656 -3.1560790 -3.1453340 :EIG00006: -3.1453340 -3.1453340 -3.1416585 -3.1416585 -3.1403065 :EIG00011: -3.1403065 -3.1403065 -0.1815142 0.2046084 0.2046084 :EIG00016: 0.2046084 0.4031082 0.4031082 0.4031082 0.5095826 :EIG00021: 0.5095826 0.5095826 0.5370348 0.5568753 0.5568753 :EIG00026: 0.5733755 0.5733755 0.5733755 0.6172778 0.6172778 :EIG00031: 0.6172778 0.7209220 0.7209220 0.7209220 0.7312554 :EIG00036: 0.7312554 0.7852910 0.7852910 0.7852910 0.9735334 :EIG00041: 0.9735334 0.9735335 1.0150502 1.0150502 1.0598096 :EIG00046: 1.0598096 1.0598096 1.1729734 1.2530643 1.2530643 :EIG00051: 1.2530643 1.3937281 1.3937281 1.3937281 1.4904503 :EIG00056: 1.5382031 1.5426469 1.5426469 1.5426469 1.8747611 :EIG00061: 1.8747611 2.0495455 2.0495455 2.0495455 2.1078027 :EIG00066: 2.1495942 2.1495942 2.2019225 2.2019225 2.2019225 :EIG00071: 2.3174417 2.3174417 2.3174417 2.4748228 2.4748228 :EIG00076: 2.4748228 2.5107260 2.5107260 2.5434682 2.5434682 :EIG00081: 2.5434682 2.7227897 2.7227897 2.7227897 2.7764557 :EIG00086: 2.8885533 2.8885533 2.8885533 2.9033329 2.9310402 :EIG00091: 2.9310402 2.9310402 ******************************************************** :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 0.568650 0.599188 2.00000000 :BAN00027: 27 0.571265 0.624074 2.00000000 :BAN00028: 28 0.572148 0.625042 2.00000000 :BAN00029: 29 0.600434 0.682881 2.00000000 :BAN00030: 30 0.613503 0.683889 2.00000000 :BAN00031: 31 0.617278 0.688581 2.00000000 :BAN00032: 32 0.653304 0.720922 2.00000000 :BAN00033: 33 0.670390 0.720922 2.00000000 :BAN00034: 34 0.670961 0.729817 2.00000000 :BAN00035: 35 0.691913 0.736852 2.00000000 :BAN00036: 36 0.692303 0.739570 2.00000000 :BAN00037: 37 0.746887 0.786076 0.00000000 :BAN00038: 38 0.752015 0.787523 0.00000000 :BAN00039: 39 0.776496 0.882851 0.00000000 :BAN00040: 40 0.777045 0.973533 0.00000000 :BAN00041: 41 0.898669 1.152170 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73957 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1715 0.0240 2.1533 4.2916 0.0000 1.4234 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 -3.1481 0.0001 -3.1461 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3718 6.1714 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.699942 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1517 0.0005 -3.1509 0.0004 -3.1498 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231931 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.374621878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3009580312 = 26.2996952661 sum_i Sigma_oo(i)*n(i)/2= 81.7788172093 *n/2= 81.8971017816 :EORB -1.0572468549 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.068 0.000 0.000 -104.068 :1S 001: 1S -513.047476771 Ry :2S 001: 2S -58.979989930 Ry :2PP001: 2P* -50.681522183 Ry :2P 001: 2P -49.764153958 Ry :3S 001: 3S -5.640968701 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.245 0.000 0.000 178.245 :1S 002: 1S -130.049756139 Ry :2S 002: 2S -9.057521607 Ry :2PP002: 2P* -5.858581395 Ry :2P 002: 2P -5.811091758 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251297 0.000000 14883.107115 14889.358412 :RTO002: 2 7.325047 0.000000 1886.295694 1893.620741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6724960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369408 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0000632 for atom 1 spin 1) 0.0000420 :BIG check (qbig,qrms,qtot) 0.211D-04 0.333D-04 0.420D-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 6.63454 DISTAN 0.0000480 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000197 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.0249 Expected 0.7549 Next 0.1979 All 1.0917 :INFO : Bounds 0.112D+00 0.200D+00 0.505D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.527 RED 1.025 PRED 0.755 NEXT 0.198 :INFO : DMIXM and Projections 0.112D+00 0.198D+00 :DIRP : |BROYD|= 0.679D-03 |PRATT|= 0.826D-04 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.892D-03 |PRATT|= 0.197D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.609 0.000 0.000 11.609 partial forces :FOR002: 2.ATOM 8.158 0.000 0.000 -8.158 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.702 6.702 6.702 partial forces :FCA002: 2.ATOM -4.710 -4.710 -4.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.702458917 6.702458917 6.702458917 partial forces :FGL002: 2.ATOM -4.710023245 -4.710023245 -4.710023245 partial forces ------- FeSi.scf0 -------- --------- :ITE868:868. 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 = 2.85226 *10**21 V / m**2 V20 TOT/SRF= 2.47013 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 -1.42613 0.00000 0.00000 -1.42613 0.00000 0.00000 0.00000 -1.42613 0.00000 0.00000 -1.42613 0.00000 0.00000 0.00000 2.85226 0.00000 0.00000 2.85226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38499E+00 :EFG002: EFG = -3.07083 *10**21 V / m**2 V20 TOT/SRF= -2.65941 0.05513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53541 0.00000 0.00000 1.53541 0.00000 0.00000 0.00000 1.53541 0.00000 0.00000 1.53541 0.00000 0.00000 0.00000 -3.07083 0.00000 0.00000 -3.07083 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 115.357 0.000 0.000 115.357 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.525 0.000 0.000 -186.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608451E-03 :DEN : DENSITY INTEGRALS = -5375.563561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82482 v5,v5c,v5x 0.14057 0.96539 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1600604 -3.1600604 -3.1600604 -3.1560736 -3.1453477 :EIG00006: -3.1453477 -3.1453477 -3.1416722 -3.1416722 -3.1403201 :EIG00011: -3.1403201 -3.1403201 -0.1815215 0.2046016 0.2046016 :EIG00016: 0.2046016 0.4031027 0.4031027 0.4031027 0.5095781 :EIG00021: 0.5095781 0.5095781 0.5370330 0.5568702 0.5568702 :EIG00026: 0.5733654 0.5733654 0.5733654 0.6172659 0.6172659 :EIG00031: 0.6172659 0.7209157 0.7209157 0.7209157 0.7312423 :EIG00036: 0.7312423 0.7852874 0.7852874 0.7852874 0.9735290 :EIG00041: 0.9735290 0.9735290 1.0150435 1.0150435 1.0597993 :EIG00046: 1.0597993 1.0597993 1.1729666 1.2530576 1.2530576 :EIG00051: 1.2530576 1.3937212 1.3937212 1.3937212 1.4904490 :EIG00056: 1.5381956 1.5426381 1.5426381 1.5426381 1.8747538 :EIG00061: 1.8747538 2.0495384 2.0495384 2.0495384 2.1077904 :EIG00066: 2.1495873 2.1495873 2.2019171 2.2019171 2.2019171 :EIG00071: 2.3174347 2.3174347 2.3174347 2.4748154 2.4748154 :EIG00076: 2.4748154 2.5107187 2.5107187 2.5434596 2.5434596 :EIG00081: 2.5434596 2.7227824 2.7227824 2.7227824 2.7764439 :EIG00086: 2.8885432 2.8885432 2.8885432 2.9033282 2.9310309 :EIG00091: 2.9310309 2.9310309 ******************************************************** :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 0.568643 0.599179 2.00000000 :BAN00027: 27 0.571258 0.624068 2.00000000 :BAN00028: 28 0.572141 0.625037 2.00000000 :BAN00029: 29 0.600424 0.682869 2.00000000 :BAN00030: 30 0.613494 0.683877 2.00000000 :BAN00031: 31 0.617266 0.688572 2.00000000 :BAN00032: 32 0.653298 0.720916 2.00000000 :BAN00033: 33 0.670383 0.720916 2.00000000 :BAN00034: 34 0.670954 0.729804 2.00000000 :BAN00035: 35 0.691910 0.736844 2.00000000 :BAN00036: 36 0.692296 0.739565 2.00000000 :BAN00037: 37 0.746882 0.786071 0.00000000 :BAN00038: 38 0.752009 0.787518 0.00000000 :BAN00039: 39 0.776489 0.882844 0.00000000 :BAN00040: 40 0.777038 0.973529 0.00000000 :BAN00041: 41 0.898661 1.152165 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73956 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1715 0.0240 2.1533 4.2916 0.0000 1.4234 2.5925 2.1556 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1481 0.0001 -3.1461 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2241 0.4664 0.3718 6.1714 0.6273 0.0240 0.5267 :VZZ001: EFG INSIDE SPHERE 1 = 2.703711 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1517 0.0005 -3.1509 0.0004 -3.1498 0.0002 -3.1492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4306 0.1573 0.5669 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.231852 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375141307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.3009580312 = 26.2996952661 sum_i Sigma_oo(i)*n(i)/2= 81.7788172093 *n/2= 81.8971017816 :EORB -1.0572468549 ------- 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 -513.047502107 Ry :2S 001: 2S -58.980002222 Ry :2PP001: 2P* -50.681536114 Ry :2P 001: 2P -49.764167745 Ry :3S 001: 3S -5.640976019 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.375 0.000 0.000 178.375 :1S 002: 1S -130.049733087 Ry :2S 002: 2S -9.057511448 Ry :2PP002: 2P* -5.858570241 Ry :2P 002: 2P -5.811080659 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251300 0.000000 14883.088485 14889.339785 :RTO002: 2 7.325023 0.000000 1886.295102 1893.620125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6725229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0000639 for atom 1 spin 1) 0.0000443 :BIG check (qbig,qrms,qtot) 0.213D-04 0.342D-04 0.443D-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 6.63467 DISTAN 0.0000296 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000192 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.8138 Expected 0.1979 Next 0.1579 All 0.9215 :INFO : Bounds 0.121D+00 0.200D+00 0.633D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.461 RED 0.814 PRED 0.198 NEXT 0.158 :INFO : DMIXM and Projections 0.121D+00 0.158D+00 :DIRP : |BROYD|= 0.601D-04 |PRATT|= 0.542D-04 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.197D-03 ANGLE= 129.9 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.457 0.000 0.000 11.457 partial forces :FOR002: 2.ATOM 8.150 0.000 0.000 -8.150 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.615 6.615 6.615 partial forces :FCA002: 2.ATOM -4.705 -4.705 -4.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.614701681 6.614701681 6.614701681 partial forces :FGL002: 2.ATOM -4.705404443 -4.705404443 -4.705404443 partial forces