------- FeSi.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64201E+00 :EFG001: EFG = 2.83803 *10**21 V / m**2 V20 TOT/SRF= 2.45781 0.10901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41902 0.00000 0.00000 -1.41902 0.00000 0.00000 0.00000 -1.41902 0.00000 0.00000 -1.41902 0.00000 0.00000 0.00000 2.83803 0.00000 0.00000 2.83803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38490E+00 :EFG002: EFG = -3.07144 *10**21 V / m**2 V20 TOT/SRF= -2.65995 0.05503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53572 0.00000 0.00000 1.53572 0.00000 0.00000 0.00000 1.53572 0.00000 0.00000 1.53572 0.00000 0.00000 0.00000 -3.07144 0.00000 0.00000 -3.07144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.870 0.000 0.000 115.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.340 0.000 0.000 -186.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610935E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610935E-03 :DEN : DENSITY INTEGRALS = -5375.593409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14056 0.96540 -0.82483 v5,v5c,v5x 0.14056 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597162 -3.1597162 -3.1597162 -3.1557284 -3.1450275 :EIG00006: -3.1450275 -3.1450275 -3.1413513 -3.1413513 -3.1399988 :EIG00011: -3.1399988 -3.1399988 -0.1815550 0.2045811 0.2045811 :EIG00016: 0.2045811 0.4031352 0.4031352 0.4031352 0.5096944 :EIG00021: 0.5096944 0.5096944 0.5372228 0.5570118 0.5570118 :EIG00026: 0.5735596 0.5735596 0.5735596 0.6174129 0.6174129 :EIG00031: 0.6174129 0.7211500 0.7211500 0.7211500 0.7315054 :EIG00036: 0.7315054 0.7855380 0.7855380 0.7855380 0.9736290 :EIG00041: 0.9736290 0.9736290 1.0151571 1.0151571 1.0599089 :EIG00046: 1.0599089 1.0599089 1.1730110 1.2531137 1.2531137 :EIG00051: 1.2531137 1.3936912 1.3936912 1.3936912 1.4904594 :EIG00056: 1.5382052 1.5426436 1.5426436 1.5426436 1.8747295 :EIG00061: 1.8747295 2.0495222 2.0495222 2.0495222 2.1078022 :EIG00066: 2.1495479 2.1495479 2.2018768 2.2018768 2.2018768 :EIG00071: 2.3174225 2.3174225 2.3174225 2.4748065 2.4748065 :EIG00076: 2.4748065 2.5106712 2.5106712 2.5434614 2.5434614 :EIG00081: 2.5434614 2.7227896 2.7227896 2.7227896 2.7764168 :EIG00086: 2.8885813 2.8885813 2.8885813 2.9033334 2.9310278 :EIG00091: 2.9310278 2.9310278 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568834 0.599335 2.00000000 :BAN00027: 27 0.571446 0.624284 2.00000000 :BAN00028: 28 0.572331 0.625253 2.00000000 :BAN00029: 29 0.600590 0.683101 2.00000000 :BAN00030: 30 0.613613 0.684108 2.00000000 :BAN00031: 31 0.617413 0.688812 2.00000000 :BAN00032: 32 0.653529 0.721150 2.00000000 :BAN00033: 33 0.670601 0.721150 2.00000000 :BAN00034: 34 0.671173 0.730067 2.00000000 :BAN00035: 35 0.692166 0.737090 2.00000000 :BAN00036: 36 0.692544 0.739812 2.00000000 :BAN00037: 37 0.747152 0.786287 0.00000000 :BAN00038: 38 0.752264 0.787732 0.00000000 :BAN00039: 39 0.776743 0.883010 0.00000000 :BAN00040: 40 0.777292 0.973629 0.00000000 :BAN00041: 41 0.898851 1.152146 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73981 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4241 2.5925 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 -3.1477 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691478 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1505 0.0004 -3.1495 0.0002 -3.1488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233513 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361763525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2396645157 = 26.2862986672 sum_i Sigma_oo(i)*n(i)/2= 81.7078568147 *n/2= 81.8266350889 :EORB -1.05454999031 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.368 0.000 0.000 -104.368 :1S 001: 1S -513.047016896 Ry :2S 001: 2S -58.979525680 Ry :2PP001: 2P* -50.681056765 Ry :2P 001: 2P -49.763688679 Ry :3S 001: 3S -5.640631947 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.191 0.000 0.000 178.191 :1S 002: 1S -130.049900631 Ry :2S 002: 2S -9.057650803 Ry :2PP002: 2P* -5.858711542 Ry :2P 002: 2P -5.811221847 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250026 0.000000 14883.084673 14889.334699 :RTO002: 2 7.324982 0.000000 1886.295310 1893.620292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368993 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0002097 for atom 1 spin 1) 0.0001336 :BIG check (qbig,qrms,qtot) 0.699D-04 0.109D-03 0.134D-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 6.63542 DISTAN 0.0000310 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000302 :REDuction and DMIX in Broyd: 1.0997 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.502 0.000 0.000 11.502 partial forces :FOR002: 2.ATOM 8.149 0.000 0.000 -8.149 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.641 6.641 6.641 partial forces :FCA002: 2.ATOM -4.705 -4.705 -4.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.640682442 6.640682442 6.640682442 partial forces :FGL002: 2.ATOM -4.704827093 -4.704827093 -4.704827093 partial forces ------- FeSi.scf0 -------- --------- :ITE753:753. 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 = 2.83822 *10**21 V / m**2 V20 TOT/SRF= 2.45797 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 -1.41911 0.00000 0.00000 -1.41911 0.00000 0.00000 0.00000 -1.41911 0.00000 0.00000 -1.41911 0.00000 0.00000 0.00000 2.83822 0.00000 0.00000 2.83822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38490E+00 :EFG002: EFG = -3.07147 *10**21 V / m**2 V20 TOT/SRF= -2.65997 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53573 0.00000 0.00000 1.53573 0.00000 0.00000 0.00000 1.53573 0.00000 0.00000 1.53573 0.00000 0.00000 0.00000 -3.07147 0.00000 0.00000 -3.07147 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 115.869 0.000 0.000 115.869 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.340 0.000 0.000 -186.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3610972E-03 :DEN : DENSITY INTEGRALS = -5375.592771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597221 -3.1597221 -3.1597221 -3.1557344 -3.1450337 :EIG00006: -3.1450337 -3.1450337 -3.1413575 -3.1413575 -3.1400050 :EIG00011: -3.1400050 -3.1400050 -0.1815546 0.2045812 0.2045812 :EIG00016: 0.2045812 0.4031345 0.4031345 0.4031345 0.5096923 :EIG00021: 0.5096923 0.5096923 0.5372195 0.5570091 0.5570091 :EIG00026: 0.5735559 0.5735559 0.5735559 0.6174100 0.6174100 :EIG00031: 0.6174100 0.7211456 0.7211456 0.7211456 0.7315003 :EIG00036: 0.7315003 0.7855334 0.7855334 0.7855334 0.9736271 :EIG00041: 0.9736271 0.9736271 1.0151548 1.0151548 1.0599065 :EIG00046: 1.0599065 1.0599065 1.1730100 1.2531125 1.2531125 :EIG00051: 1.2531125 1.3936915 1.3936915 1.3936915 1.4904591 :EIG00056: 1.5382050 1.5426431 1.5426431 1.5426431 1.8747296 :EIG00061: 1.8747296 2.0495222 2.0495222 2.0495222 2.1078019 :EIG00066: 2.1495483 2.1495483 2.2018773 2.2018773 2.2018773 :EIG00071: 2.3174225 2.3174225 2.3174225 2.4748065 2.4748065 :EIG00076: 2.4748065 2.5106717 2.5106717 2.5434611 2.5434611 :EIG00081: 2.5434611 2.7227892 2.7227892 2.7227892 2.7764170 :EIG00086: 2.8885804 2.8885804 2.8885804 2.9033332 2.9310275 :EIG00091: 2.9310275 2.9310275 ******************************************************** :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 0.568831 0.599332 2.00000000 :BAN00027: 27 0.571443 0.624280 2.00000000 :BAN00028: 28 0.572327 0.625249 2.00000000 :BAN00029: 29 0.600587 0.683096 2.00000000 :BAN00030: 30 0.613611 0.684103 2.00000000 :BAN00031: 31 0.617410 0.688808 2.00000000 :BAN00032: 32 0.653525 0.721146 2.00000000 :BAN00033: 33 0.670597 0.721146 2.00000000 :BAN00034: 34 0.671168 0.730062 2.00000000 :BAN00035: 35 0.692161 0.737086 2.00000000 :BAN00036: 36 0.692540 0.739807 2.00000000 :BAN00037: 37 0.747147 0.786283 0.00000000 :BAN00038: 38 0.752259 0.787728 0.00000000 :BAN00039: 39 0.776739 0.883007 0.00000000 :BAN00040: 40 0.777287 0.973627 0.00000000 :BAN00041: 41 0.898847 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73981 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4241 2.5925 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 -3.1477 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691560 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1505 0.0004 -3.1495 0.0002 -3.1488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233503 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362029381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2396645157 = 26.2862986672 sum_i Sigma_oo(i)*n(i)/2= 81.7078568147 *n/2= 81.8266350889 :EORB -1.05454999031 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.370 0.000 0.000 -104.370 :1S 001: 1S -513.047027572 Ry :2S 001: 2S -58.979535989 Ry :2PP001: 2P* -50.681067182 Ry :2P 001: 2P -49.763699085 Ry :3S 001: 3S -5.640638371 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.191 0.000 0.000 178.191 :1S 002: 1S -130.049897758 Ry :2S 002: 2S -9.057648741 Ry :2PP002: 2P* -5.858709421 Ry :2P 002: 2P -5.811219729 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250012 0.000000 14883.084746 14889.334758 :RTO002: 2 7.324951 0.000000 1886.295304 1893.620255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000450 :DIS : CHARGE DISTANCE ( 0.0001759 for atom 1 spin 1) 0.0001105 :BIG check (qbig,qrms,qtot) 0.586D-04 0.908D-04 0.110D-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 6.63543 DISTAN 0.0000291 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000259 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8988 Expected 1.0000 Next 0.4539 All 0.8603 :INFO : Bounds 0.291D-01 0.200D+00 0.220D+00 0.291D-01 :DIRM : MEMORY 1/8 RESCALE 4.164 RED 0.899 PRED 1.000 NEXT 0.454 :INFO : DMIXM and Projections 0.291D-01 0.454D+00 :DIRP : |BROYD|= 0.805D-04 |PRATT|= 0.154D-04 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.631D-04 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724252 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 8.149 0.000 0.000 -8.149 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 -4.704827093 -4.704827093 -4.704827093 partial forces ------- FeSi.scf0 -------- --------- :ITE754:754. 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 = 2.83935 *10**21 V / m**2 V20 TOT/SRF= 2.45895 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 -1.41967 0.00000 0.00000 -1.41967 0.00000 0.00000 0.00000 -1.41967 0.00000 0.00000 -1.41967 0.00000 0.00000 0.00000 2.83935 0.00000 0.00000 2.83935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07159 *10**21 V / m**2 V20 TOT/SRF= -2.66008 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53580 0.00000 0.00000 1.53580 0.00000 0.00000 0.00000 1.53580 0.00000 0.00000 1.53580 0.00000 0.00000 0.00000 -3.07159 0.00000 0.00000 -3.07159 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 115.861 0.000 0.000 115.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.338 0.000 0.000 -186.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611193E-03 :DEN : DENSITY INTEGRALS = -5375.589673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597511 -3.1597511 -3.1597511 -3.1557635 -3.1450639 :EIG00006: -3.1450639 -3.1450639 -3.1413878 -3.1413878 -3.1400353 :EIG00011: -3.1400353 -3.1400353 -0.1815528 0.2045816 0.2045816 :EIG00016: 0.2045816 0.4031311 0.4031311 0.4031311 0.5096822 :EIG00021: 0.5096822 0.5096822 0.5372039 0.5569962 0.5569962 :EIG00026: 0.5735381 0.5735381 0.5735381 0.6173959 0.6173959 :EIG00031: 0.6173959 0.7211244 0.7211244 0.7211244 0.7314754 :EIG00036: 0.7314754 0.7855109 0.7855109 0.7855109 0.9736173 :EIG00041: 0.9736173 0.9736173 1.0151433 1.0151433 1.0598951 :EIG00046: 1.0598951 1.0598951 1.1730056 1.2531070 1.2531070 :EIG00051: 1.2531070 1.3936927 1.3936927 1.3936927 1.4904579 :EIG00056: 1.5382036 1.5426408 1.5426408 1.5426408 1.8747303 :EIG00061: 1.8747303 2.0495220 2.0495220 2.0495220 2.1078001 :EIG00066: 2.1495502 2.1495502 2.2018795 2.2018795 2.2018795 :EIG00071: 2.3174223 2.3174223 2.3174223 2.4748064 2.4748064 :EIG00076: 2.4748064 2.5106742 2.5106742 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227871 2.7227871 2.7227871 2.7764181 :EIG00086: 2.8885763 2.8885763 2.8885763 2.9033325 2.9310265 :EIG00091: 2.9310265 2.9310265 ******************************************************** :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 0.568813 0.599317 2.00000000 :BAN00027: 27 0.571426 0.624261 2.00000000 :BAN00028: 28 0.572310 0.625229 2.00000000 :BAN00029: 29 0.600571 0.683074 2.00000000 :BAN00030: 30 0.613600 0.684081 2.00000000 :BAN00031: 31 0.617396 0.688786 2.00000000 :BAN00032: 32 0.653504 0.721124 2.00000000 :BAN00033: 33 0.670577 0.721124 2.00000000 :BAN00034: 34 0.671149 0.730037 2.00000000 :BAN00035: 35 0.692139 0.737063 2.00000000 :BAN00036: 36 0.692518 0.739785 2.00000000 :BAN00037: 37 0.747123 0.786264 0.00000000 :BAN00038: 38 0.752236 0.787708 0.00000000 :BAN00039: 39 0.776715 0.882992 0.00000000 :BAN00040: 40 0.777264 0.973617 0.00000000 :BAN00041: 41 0.898829 1.152147 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4241 2.5926 2.1554 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691648 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233572 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363334353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2396645157 = 26.2862986672 sum_i Sigma_oo(i)*n(i)/2= 81.7078568147 *n/2= 81.8266350889 :EORB -1.05454999031 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.382 0.000 0.000 -104.382 :1S 001: 1S -513.047079104 Ry :2S 001: 2S -58.979586190 Ry :2PP001: 2P* -50.681117851 Ry :2P 001: 2P -49.763749707 Ry :3S 001: 3S -5.640669715 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.194 0.000 0.000 178.194 :1S 002: 1S -130.049883382 Ry :2S 002: 2S -9.057638708 Ry :2PP002: 2P* -5.858699073 Ry :2P 002: 2P -5.811209397 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249974 0.000000 14883.085092 14889.335065 :RTO002: 2 7.324811 0.000000 1886.295270 1893.620082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000224 :DIS : CHARGE DISTANCE ( 0.0000320 for atom 1 spin 1) 0.0000272 :BIG check (qbig,qrms,qtot) 0.107D-04 0.195D-04 0.272D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63553 DISTAN 0.0000231 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000104 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6292 Expected 0.4539 Next 0.9872 All 0.4258 :INFO : Bounds 0.581D-01 0.200D+00 0.101D+00 0.581D-01 :DIRM : MEMORY 2/8 RESCALE 3.573 RED 0.629 PRED 0.454 NEXT 0.987 :INFO : DMIXM and Projections 0.581D-01 0.987D+00 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.210D-04 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.601D-04 |PRATT|= 0.534D-04 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724295 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.479 0.000 0.000 11.479 partial forces :FOR002: 2.ATOM 8.144 0.000 0.000 -8.144 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.627 6.627 6.627 partial forces :FCA002: 2.ATOM -4.702 -4.702 -4.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.627403386 6.627403386 6.627403386 partial forces :FGL002: 2.ATOM -4.701940341 -4.701940341 -4.701940341 partial forces ------- FeSi.scf0 -------- --------- :ITE755:755. 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 = 2.83976 *10**21 V / m**2 V20 TOT/SRF= 2.45931 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 -1.41988 0.00000 0.00000 -1.41988 0.00000 0.00000 0.00000 -1.41988 0.00000 0.00000 -1.41988 0.00000 0.00000 0.00000 2.83976 0.00000 0.00000 2.83976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07165 *10**21 V / m**2 V20 TOT/SRF= -2.66013 0.05502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53582 0.00000 0.00000 1.53582 0.00000 0.00000 0.00000 1.53582 0.00000 0.00000 1.53582 0.00000 0.00000 0.00000 -3.07165 0.00000 0.00000 -3.07165 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 115.860 0.000 0.000 115.860 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.341 0.000 0.000 -186.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611275E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611275E-03 :DEN : DENSITY INTEGRALS = -5375.589858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597494 -3.1597494 -3.1597494 -3.1557617 -3.1450625 :EIG00006: -3.1450625 -3.1450625 -3.1413864 -3.1413864 -3.1400339 :EIG00011: -3.1400339 -3.1400339 -0.1815530 0.2045815 0.2045815 :EIG00016: 0.2045815 0.4031314 0.4031314 0.4031314 0.5096829 :EIG00021: 0.5096829 0.5096829 0.5372050 0.5569969 0.5569969 :EIG00026: 0.5735390 0.5735390 0.5735390 0.6173965 0.6173965 :EIG00031: 0.6173965 0.7211255 0.7211255 0.7211255 0.7314766 :EIG00036: 0.7314766 0.7855121 0.7855121 0.7855121 0.9736178 :EIG00041: 0.9736178 0.9736178 1.0151438 1.0151438 1.0598955 :EIG00046: 1.0598955 1.0598955 1.1730058 1.2531073 1.2531073 :EIG00051: 1.2531073 1.3936926 1.3936926 1.3936926 1.4904582 :EIG00056: 1.5382037 1.5426408 1.5426408 1.5426408 1.8747302 :EIG00061: 1.8747302 2.0495219 2.0495219 2.0495219 2.1078001 :EIG00066: 2.1495500 2.1495500 2.2018794 2.2018794 2.2018794 :EIG00071: 2.3174223 2.3174223 2.3174223 2.4748065 2.4748065 :EIG00076: 2.4748065 2.5106740 2.5106740 2.5434598 2.5434598 :EIG00081: 2.5434598 2.7227871 2.7227871 2.7227871 2.7764178 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033327 2.9310264 :EIG00091: 2.9310264 2.9310264 ******************************************************** :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 0.568814 0.599318 2.00000000 :BAN00027: 27 0.571427 0.624262 2.00000000 :BAN00028: 28 0.572311 0.625230 2.00000000 :BAN00029: 29 0.600572 0.683075 2.00000000 :BAN00030: 30 0.613600 0.684082 2.00000000 :BAN00031: 31 0.617397 0.688787 2.00000000 :BAN00032: 32 0.653506 0.721126 2.00000000 :BAN00033: 33 0.670578 0.721126 2.00000000 :BAN00034: 34 0.671150 0.730039 2.00000000 :BAN00035: 35 0.692140 0.737064 2.00000000 :BAN00036: 36 0.692519 0.739786 2.00000000 :BAN00037: 37 0.747124 0.786265 0.00000000 :BAN00038: 38 0.752237 0.787709 0.00000000 :BAN00039: 39 0.776716 0.882992 0.00000000 :BAN00040: 40 0.777265 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4241 2.5926 2.1554 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691698 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233556 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363266214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2396645157 = 26.2862986672 sum_i Sigma_oo(i)*n(i)/2= 81.7078568147 *n/2= 81.8266350889 :EORB -1.05454999031 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.387 0.000 0.000 -104.387 :1S 001: 1S -513.047075289 Ry :2S 001: 2S -58.979583461 Ry :2PP001: 2P* -50.681114972 Ry :2P 001: 2P -49.763746842 Ry :3S 001: 3S -5.640668147 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.197 0.000 0.000 178.197 :1S 002: 1S -130.049883248 Ry :2S 002: 2S -9.057639236 Ry :2PP002: 2P* -5.858699549 Ry :2P 002: 2P -5.811209874 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249973 0.000000 14883.085040 14889.335013 :RTO002: 2 7.324820 0.000000 1886.295267 1893.620087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0000302 for atom 1 spin 1) 0.0000241 :BIG check (qbig,qrms,qtot) 0.101D-04 0.176D-04 0.241D-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 6.63556 DISTAN 0.0000213 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000096 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9259 Expected 0.9872 Next 0.1353 All 0.9284 :INFO : Bounds 0.626D-01 0.200D+00 0.739D+00 0.626D-01 :DIRM : MEMORY 3/8 RESCALE 3.363 RED 0.926 PRED 0.987 NEXT 0.135 :INFO : DMIXM and Projections 0.626D-01 0.135D+00 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.196D-04 ANGLE= 1.7 DEGREES :DIRB : |BROYD|= 0.801D-03 |PRATT|= 0.529D-04 ANGLE= 5.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724293 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.473 0.000 0.000 11.473 partial forces :FOR002: 2.ATOM 8.144 0.000 0.000 -8.144 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.624 6.624 6.624 partial forces :FCA002: 2.ATOM -4.702 -4.702 -4.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.623939285 6.623939285 6.623939285 partial forces :FGL002: 2.ATOM -4.701940341 -4.701940341 -4.701940341 partial forces ------- FeSi.scf0 -------- --------- :ITE756:756. 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 = 2.84537 *10**21 V / m**2 V20 TOT/SRF= 2.46416 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42268 0.00000 0.00000 -1.42268 0.00000 0.00000 0.00000 -1.42268 0.00000 0.00000 -1.42268 0.00000 0.00000 0.00000 2.84537 0.00000 0.00000 2.84537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07237 *10**21 V / m**2 V20 TOT/SRF= -2.66075 0.05498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53618 0.00000 0.00000 1.53618 0.00000 0.00000 0.00000 1.53618 0.00000 0.00000 1.53618 0.00000 0.00000 0.00000 -3.07237 0.00000 0.00000 -3.07237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.849 0.000 0.000 115.849 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.371 0.000 0.000 -186.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612363E-03 :DEN : DENSITY INTEGRALS = -5375.590354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597447 -3.1597447 -3.1597447 -3.1557570 -3.1450623 :EIG00006: -3.1450623 -3.1450623 -3.1413863 -3.1413863 -3.1400337 :EIG00011: -3.1400337 -3.1400337 -0.1815534 0.2045808 0.2045808 :EIG00016: 0.2045808 0.4031330 0.4031330 0.4031330 0.5096852 :EIG00021: 0.5096852 0.5096852 0.5372087 0.5569981 0.5569981 :EIG00026: 0.5735401 0.5735401 0.5735401 0.6173962 0.6173962 :EIG00031: 0.6173962 0.7211271 0.7211271 0.7211271 0.7314767 :EIG00036: 0.7314767 0.7855138 0.7855138 0.7855138 0.9736177 :EIG00041: 0.9736177 0.9736177 1.0151434 1.0151434 1.0598950 :EIG00046: 1.0598950 1.0598950 1.1730066 1.2531083 1.2531083 :EIG00051: 1.2531083 1.3936919 1.3936919 1.3936919 1.4904609 :EIG00056: 1.5382043 1.5426389 1.5426389 1.5426389 1.8747294 :EIG00061: 1.8747294 2.0495209 2.0495209 2.0495209 2.1077989 :EIG00066: 2.1495488 2.1495488 2.2018794 2.2018794 2.2018794 :EIG00071: 2.3174218 2.3174218 2.3174218 2.4748067 2.4748067 :EIG00076: 2.4748067 2.5106725 2.5106725 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227866 2.7227867 2.7227867 2.7764155 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033346 2.9310251 :EIG00091: 2.9310251 2.9310251 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624264 2.00000000 :BAN00028: 28 0.572313 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684082 2.00000000 :BAN00031: 31 0.617396 0.688788 2.00000000 :BAN00032: 32 0.653508 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671152 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747126 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777266 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4241 2.5926 2.1554 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1719 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.692314 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233407 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363177043 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2396645157 = 26.2862986672 sum_i Sigma_oo(i)*n(i)/2= 81.7078568147 *n/2= 81.8266350889 :EORB -1.05454999031 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.459 0.000 0.000 -104.459 :1S 001: 1S -513.047058158 Ry :2S 001: 2S -58.979578498 Ry :2PP001: 2P* -50.681108481 Ry :2P 001: 2P -49.763740485 Ry :3S 001: 3S -5.640666794 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.239 0.000 0.000 178.239 :1S 002: 1S -130.049873971 Ry :2S 002: 2S -9.057639971 Ry :2PP002: 2P* -5.858699504 Ry :2P 002: 2P -5.811209859 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249952 0.000000 14883.084607 14889.334559 :RTO002: 2 7.324849 0.000000 1886.295206 1893.620055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000072 for atom 1 spin 1) 0.0000053 :BIG check (qbig,qrms,qtot) 0.239D-05 0.399D-05 0.534D-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 6.63593 DISTAN 0.0000034 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000011 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.1404 Expected 0.1353 Next 0.9879 All 0.1222 :INFO : Bounds 0.125D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 4/8 RESCALE 3.104 RED 0.140 PRED 0.135 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.455D-05 |PRATT|= 0.473D-05 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.116D-04 |PRATT|= 0.103D-04 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.390 0.000 0.000 11.390 partial forces :FOR002: 2.ATOM 8.132 0.000 0.000 -8.132 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.576 6.576 6.576 partial forces :FCA002: 2.ATOM -4.695 -4.695 -4.695 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.576019215 6.576019215 6.576019215 partial forces :FGL002: 2.ATOM -4.695012139 -4.695012139 -4.695012139 partial forces ------- FeSi.scf0 -------- --------- :ITE757:757. 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 = 2.84549 *10**21 V / m**2 V20 TOT/SRF= 2.46427 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42275 0.00000 0.00000 -1.42275 0.00000 0.00000 0.00000 -1.42275 0.00000 0.00000 -1.42275 0.00000 0.00000 0.00000 2.84549 0.00000 0.00000 2.84549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07236 *10**21 V / m**2 V20 TOT/SRF= -2.66074 0.05498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53618 0.00000 0.00000 1.53618 0.00000 0.00000 0.00000 1.53618 0.00000 0.00000 1.53618 0.00000 0.00000 0.00000 -3.07236 0.00000 0.00000 -3.07236 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 115.859 0.000 0.000 115.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.372 0.000 0.000 -186.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612362E-03 :DEN : DENSITY INTEGRALS = -5375.590354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597450 -3.1597450 -3.1597450 -3.1557573 -3.1450624 :EIG00006: -3.1450624 -3.1450624 -3.1413863 -3.1413863 -3.1400337 :EIG00011: -3.1400337 -3.1400337 -0.1815533 0.2045809 0.2045809 :EIG00016: 0.2045809 0.4031329 0.4031329 0.4031329 0.5096851 :EIG00021: 0.5096851 0.5096851 0.5372086 0.5569981 0.5569981 :EIG00026: 0.5735400 0.5735400 0.5735400 0.6173962 0.6173962 :EIG00031: 0.6173962 0.7211270 0.7211270 0.7211270 0.7314767 :EIG00036: 0.7314767 0.7855136 0.7855136 0.7855136 0.9736177 :EIG00041: 0.9736177 0.9736177 1.0151434 1.0151434 1.0598950 :EIG00046: 1.0598950 1.0598950 1.1730066 1.2531082 1.2531082 :EIG00051: 1.2531082 1.3936919 1.3936919 1.3936919 1.4904608 :EIG00056: 1.5382043 1.5426390 1.5426390 1.5426390 1.8747294 :EIG00061: 1.8747294 2.0495209 2.0495209 2.0495209 2.1077991 :EIG00066: 2.1495488 2.1495488 2.2018794 2.2018794 2.2018794 :EIG00071: 2.3174218 2.3174218 2.3174218 2.4748067 2.4748067 :EIG00076: 2.4748067 2.5106726 2.5106726 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227867 2.7227867 2.7227867 2.7764156 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033345 2.9310252 :EIG00091: 2.9310252 2.9310252 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624264 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684082 2.00000000 :BAN00031: 31 0.617396 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777266 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4231 2.5922 2.1566 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3719 6.1719 0.6275 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691133 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4307 0.1573 0.5671 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.233226 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361089192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2401572251 = 26.2868228033 sum_i Sigma_oo(i)*n(i)/2= 81.7096320496 *n/2= 81.8291483455 :EORB -1.05514402029 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.463 0.000 0.000 -104.463 :1S 001: 1S -513.047057975 Ry :2S 001: 2S -58.979578329 Ry :2PP001: 2P* -50.681108302 Ry :2P 001: 2P -49.763740307 Ry :3S 001: 3S -5.640666894 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.240 0.000 0.000 178.240 :1S 002: 1S -130.049874262 Ry :2S 002: 2S -9.057639932 Ry :2PP002: 2P* -5.858699489 Ry :2P 002: 2P -5.811209843 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250319 0.000000 14883.084600 14889.334919 :RTO002: 2 7.325599 0.000000 1886.295209 1893.620807 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000811 :DIS : CHARGE DISTANCE ( 0.0002187 for atom 1 spin 1) 0.0001499 :BIG check (qbig,qrms,qtot) 0.729D-04 0.117D-03 0.150D-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 6.63593 DISTAN 0.0001034 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000523 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 39.3704 Expected 0.9879 Next 0.0225 All 43.8967 :INFO : Bounds 0.506D-01 0.200D+00 0.444D+01 0.506D-01 :DIRM : MEMORY 5/8 RESCALE 3.098 RED 39.370 PRED 0.988 NEXT 0.023 :INFO : DMIXM and Projections 0.506D-01 0.225D-01 :DIRP : |BROYD|= 0.272D-04 |PRATT|= 0.709D-04 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.830D-04 |PRATT|= 0.227D-03 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.396 0.000 0.000 11.396 partial forces :FOR002: 2.ATOM 8.132 0.000 0.000 -8.132 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.579 6.579 6.579 partial forces :FCA002: 2.ATOM -4.695 -4.695 -4.695 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.579483317 6.579483317 6.579483317 partial forces :FGL002: 2.ATOM -4.695012139 -4.695012139 -4.695012139 partial forces ------- FeSi.scf0 -------- --------- :ITE758:758. 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 = 2.84489 *10**21 V / m**2 V20 TOT/SRF= 2.46375 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42245 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 2.84489 0.00000 0.00000 2.84489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07229 *10**21 V / m**2 V20 TOT/SRF= -2.66068 0.05498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53615 0.00000 0.00000 1.53615 0.00000 0.00000 0.00000 1.53615 0.00000 0.00000 1.53615 0.00000 0.00000 0.00000 -3.07229 0.00000 0.00000 -3.07229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.855 0.000 0.000 115.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.369 0.000 0.000 -186.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612253E-03 :DEN : DENSITY INTEGRALS = -5375.590367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597448 -3.1597448 -3.1597448 -3.1557571 -3.1450619 :EIG00006: -3.1450619 -3.1450619 -3.1413858 -3.1413858 -3.1400332 :EIG00011: -3.1400332 -3.1400332 -0.1815533 0.2045809 0.2045809 :EIG00016: 0.2045809 0.4031328 0.4031328 0.4031328 0.5096851 :EIG00021: 0.5096851 0.5096851 0.5372086 0.5569982 0.5569982 :EIG00026: 0.5735402 0.5735402 0.5735402 0.6173965 0.6173965 :EIG00031: 0.6173965 0.7211272 0.7211272 0.7211272 0.7314771 :EIG00036: 0.7314771 0.7855139 0.7855139 0.7855139 0.9736179 :EIG00041: 0.9736179 0.9736179 1.0151436 1.0151436 1.0598952 :EIG00046: 1.0598952 1.0598952 1.1730066 1.2531082 1.2531082 :EIG00051: 1.2531082 1.3936920 1.3936920 1.3936920 1.4904606 :EIG00056: 1.5382043 1.5426392 1.5426392 1.5426392 1.8747295 :EIG00061: 1.8747295 2.0495210 2.0495210 2.0495210 2.1077991 :EIG00066: 2.1495489 2.1495489 2.2018794 2.2018794 2.2018794 :EIG00071: 2.3174219 2.3174219 2.3174219 2.4748067 2.4748067 :EIG00076: 2.4748067 2.5106727 2.5106727 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227867 2.7227867 2.7227867 2.7764158 :EIG00086: 2.8885765 2.8885765 2.8885765 2.9033344 2.9310253 :EIG00091: 2.9310253 2.9310253 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624264 2.00000000 :BAN00028: 28 0.572313 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617396 0.688788 2.00000000 :BAN00032: 32 0.653508 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671152 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737066 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747126 0.786266 0.00000000 :BAN00038: 38 0.752239 0.787711 0.00000000 :BAN00039: 39 0.776718 0.882993 0.00000000 :BAN00040: 40 0.777266 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4231 2.5922 2.1566 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3719 6.1719 0.6275 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.691101 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4307 0.1573 0.5671 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.233237 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361072936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2401572251 = 26.2868228033 sum_i Sigma_oo(i)*n(i)/2= 81.7096320496 *n/2= 81.8291483455 :EORB -1.05514402029 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.454 0.000 0.000 -104.454 :1S 001: 1S -513.047058720 Ry :2S 001: 2S -58.979577975 Ry :2PP001: 2P* -50.681108084 Ry :2P 001: 2P -49.763740077 Ry :3S 001: 3S -5.640666441 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.236 0.000 0.000 178.236 :1S 002: 1S -130.049875064 Ry :2S 002: 2S -9.057639948 Ry :2PP002: 2P* -5.858699567 Ry :2P 002: 2P -5.811209919 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250321 0.000000 14883.084637 14889.334958 :RTO002: 2 7.325599 0.000000 1886.295213 1893.620812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369254 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0002140 for atom 1 spin 1) 0.0001472 :BIG check (qbig,qrms,qtot) 0.713D-04 0.114D-03 0.147D-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 6.63590 DISTAN 0.0001017 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000513 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.9824 Expected 0.0225 Next 0.0072 All 0.9815 :INFO : Bounds 0.516D-01 0.200D+00 0.139D+02 0.516D-01 :DIRM : MEMORY 6/8 RESCALE 3.093 RED 0.982 PRED 0.023 NEXT 0.007 :INFO : DMIXM and Projections 0.516D-01 0.717D-02 :DIRP : |BROYD|= 0.381D-04 |PRATT|= 0.709D-04 ANGLE= 137.6 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.227D-03 ANGLE= 147.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722790 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.401 0.000 0.000 11.401 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.582 6.582 6.582 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.582370068 6.582370068 6.582370068 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE759:759. 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 = 2.84591 *10**21 V / m**2 V20 TOT/SRF= 2.46463 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42295 0.00000 0.00000 -1.42295 0.00000 0.00000 0.00000 -1.42295 0.00000 0.00000 -1.42295 0.00000 0.00000 0.00000 2.84591 0.00000 0.00000 2.84591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07231 *10**21 V / m**2 V20 TOT/SRF= -2.66069 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53615 0.00000 0.00000 1.53615 0.00000 0.00000 0.00000 1.53615 0.00000 0.00000 1.53615 0.00000 0.00000 0.00000 -3.07231 0.00000 0.00000 -3.07231 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 115.902 0.000 0.000 115.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.377 0.000 0.000 -186.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612381E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612381E-03 :DEN : DENSITY INTEGRALS = -5375.590311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597459 -3.1597459 -3.1597459 -3.1557582 -3.1450621 :EIG00006: -3.1450621 -3.1450621 -3.1413860 -3.1413860 -3.1400335 :EIG00011: -3.1400335 -3.1400335 -0.1815533 0.2045809 0.2045809 :EIG00016: 0.2045809 0.4031326 0.4031326 0.4031326 0.5096848 :EIG00021: 0.5096848 0.5096848 0.5372081 0.5569978 0.5569978 :EIG00026: 0.5735399 0.5735399 0.5735399 0.6173965 0.6173965 :EIG00031: 0.6173965 0.7211269 0.7211269 0.7211269 0.7314770 :EIG00036: 0.7314770 0.7855133 0.7855133 0.7855133 0.9736176 :EIG00041: 0.9736176 0.9736176 1.0151433 1.0151433 1.0598952 :EIG00046: 1.0598952 1.0598952 1.1730065 1.2531081 1.2531081 :EIG00051: 1.2531081 1.3936919 1.3936919 1.3936919 1.4904603 :EIG00056: 1.5382044 1.5426392 1.5426392 1.5426392 1.8747294 :EIG00061: 1.8747294 2.0495210 2.0495210 2.0495210 2.1077994 :EIG00066: 2.1495489 2.1495489 2.2018792 2.2018792 2.2018792 :EIG00071: 2.3174219 2.3174219 2.3174219 2.4748066 2.4748066 :EIG00076: 2.4748066 2.5106726 2.5106726 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227866 2.7227866 2.7227866 2.7764160 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033341 2.9310253 :EIG00091: 2.9310253 2.9310253 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624263 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617396 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777265 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4231 2.5922 2.1566 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3719 6.1719 0.6275 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.690918 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4307 0.1573 0.5671 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.233246 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361097859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2401572251 = 26.2868228033 sum_i Sigma_oo(i)*n(i)/2= 81.7096320496 *n/2= 81.8291483455 :EORB -1.05514402029 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.484 0.000 0.000 -104.484 :1S 001: 1S -513.047057656 Ry :2S 001: 2S -58.979577780 Ry :2PP001: 2P* -50.681107760 Ry :2P 001: 2P -49.763739765 Ry :3S 001: 3S -5.640667008 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.243 0.000 0.000 178.243 :1S 002: 1S -130.049876997 Ry :2S 002: 2S -9.057640807 Ry :2PP002: 2P* -5.858700495 Ry :2P 002: 2P -5.811210843 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250321 0.000000 14883.084582 14889.334903 :RTO002: 2 7.325598 0.000000 1886.295225 1893.620823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0002173 for atom 1 spin 1) 0.0001491 :BIG check (qbig,qrms,qtot) 0.724D-04 0.116D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63595 DISTAN 0.0001037 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000528 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0249 Expected 0.0072 Next 0.0026 All 1.0287 :INFO : Bounds 0.501D-01 0.200D+00 0.383D+02 0.501D-01 :DIRM : MEMORY 7/8 RESCALE 3.092 RED 1.025 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.501D-01 0.261D-02 :DIRP : |BROYD|= 0.942D-05 |PRATT|= 0.703D-04 ANGLE= 113.8 DEGREES :DIRB : |BROYD|= 0.305D-04 |PRATT|= 0.227D-03 ANGLE= 134.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895795 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.418 0.000 0.000 11.418 partial forces :FOR002: 2.ATOM 8.134 0.000 0.000 -8.134 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.592 6.592 6.592 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.592185022 6.592185022 6.592185022 partial forces :FGL002: 2.ATOM -4.696166839 -4.696166839 -4.696166839 partial forces ------- FeSi.scf0 -------- --------- :ITE760:760. 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 = 2.84608 *10**21 V / m**2 V20 TOT/SRF= 2.46478 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42304 0.00000 0.00000 -1.42304 0.00000 0.00000 0.00000 -1.42304 0.00000 0.00000 -1.42304 0.00000 0.00000 0.00000 2.84608 0.00000 0.00000 2.84608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66067 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.922 0.000 0.000 115.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.378 0.000 0.000 -186.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612391E-03 :DEN : DENSITY INTEGRALS = -5375.590273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597464 -3.1597464 -3.1597464 -3.1557587 -3.1450621 :EIG00006: -3.1450621 -3.1450621 -3.1413861 -3.1413861 -3.1400335 :EIG00011: -3.1400335 -3.1400335 -0.1815534 0.2045809 0.2045809 :EIG00016: 0.2045809 0.4031325 0.4031325 0.4031325 0.5096846 :EIG00021: 0.5096846 0.5096846 0.5372078 0.5569976 0.5569976 :EIG00026: 0.5735398 0.5735398 0.5735398 0.6173965 0.6173965 :EIG00031: 0.6173965 0.7211267 0.7211267 0.7211267 0.7314770 :EIG00036: 0.7314770 0.7855130 0.7855130 0.7855130 0.9736175 :EIG00041: 0.9736175 0.9736175 1.0151432 1.0151432 1.0598952 :EIG00046: 1.0598952 1.0598952 1.1730064 1.2531080 1.2531080 :EIG00051: 1.2531080 1.3936919 1.3936919 1.3936919 1.4904600 :EIG00056: 1.5382044 1.5426392 1.5426392 1.5426392 1.8747294 :EIG00061: 1.8747294 2.0495210 2.0495210 2.0495210 2.1077996 :EIG00066: 2.1495489 2.1495489 2.2018792 2.2018792 2.2018792 :EIG00071: 2.3174219 2.3174219 2.3174219 2.4748066 2.4748066 :EIG00076: 2.4748066 2.5106726 2.5106726 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227866 2.7227866 2.7227866 2.7764162 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033339 2.9310253 :EIG00091: 2.9310253 2.9310253 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624263 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617396 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787710 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777265 0.973617 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4231 2.5922 2.1566 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3719 6.1719 0.6275 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.690817 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4307 0.1573 0.5671 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.233255 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361107160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2401572251 = 26.2868228033 sum_i Sigma_oo(i)*n(i)/2= 81.7096320496 *n/2= 81.8291483455 :EORB -1.05514402029 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.494 0.000 0.000 -104.494 :1S 001: 1S -513.047057836 Ry :2S 001: 2S -58.979577788 Ry :2PP001: 2P* -50.681107781 Ry :2P 001: 2P -49.763739784 Ry :3S 001: 3S -5.640667189 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 -130.049878330 Ry :2S 002: 2S -9.057641239 Ry :2PP002: 2P* -5.858700990 Ry :2P 002: 2P -5.811211336 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250321 0.000000 14883.084576 14889.334898 :RTO002: 2 7.325597 0.000000 1886.295233 1893.620830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895795 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000807 :DIS : CHARGE DISTANCE ( 0.0002172 for atom 1 spin 1) 0.0001490 :BIG check (qbig,qrms,qtot) 0.724D-04 0.116D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63596 DISTAN 0.0001040 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000531 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0039 Expected 0.0026 Next 0.0027 All 1.0055 :INFO : Bounds 0.499D-01 0.200D+00 0.373D+02 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.091 RED 1.004 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.499D-01 0.268D-02 :DIRP : |BROYD|= 0.767D-05 |PRATT|= 0.701D-04 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.251D-04 |PRATT|= 0.227D-03 ANGLE= 14.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.428 0.000 0.000 11.428 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.598 6.598 6.598 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.597958524 6.597958524 6.597958524 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE761:761. 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 = 2.84605 *10**21 V / m**2 V20 TOT/SRF= 2.46475 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42302 0.00000 0.00000 -1.42302 0.00000 0.00000 0.00000 -1.42302 0.00000 0.00000 -1.42302 0.00000 0.00000 0.00000 2.84605 0.00000 0.00000 2.84605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66067 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.922 0.000 0.000 115.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.378 0.000 0.000 -186.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612364E-03 :DEN : DENSITY INTEGRALS = -5375.590311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597463 -3.1597463 -3.1597463 -3.1557586 -3.1450620 :EIG00006: -3.1450620 -3.1450620 -3.1413859 -3.1413859 -3.1400334 :EIG00011: -3.1400334 -3.1400334 -0.1815533 0.2045810 0.2045810 :EIG00016: 0.2045810 0.4031325 0.4031325 0.4031325 0.5096846 :EIG00021: 0.5096846 0.5096846 0.5372078 0.5569977 0.5569977 :EIG00026: 0.5735399 0.5735399 0.5735399 0.6173965 0.6173965 :EIG00031: 0.6173965 0.7211268 0.7211268 0.7211268 0.7314770 :EIG00036: 0.7314770 0.7855131 0.7855131 0.7855131 0.9736176 :EIG00041: 0.9736176 0.9736176 1.0151433 1.0151433 1.0598953 :EIG00046: 1.0598953 1.0598953 1.1730064 1.2531080 1.2531080 :EIG00051: 1.2531080 1.3936920 1.3936920 1.3936920 1.4904600 :EIG00056: 1.5382044 1.5426393 1.5426393 1.5426393 1.8747294 :EIG00061: 1.8747294 2.0495210 2.0495210 2.0495210 2.1077996 :EIG00066: 2.1495489 2.1495489 2.2018792 2.2018792 2.2018792 :EIG00071: 2.3174219 2.3174219 2.3174219 2.4748066 2.4748066 :EIG00076: 2.4748066 2.5106727 2.5106727 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227866 2.7227866 2.7227866 2.7764162 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033339 2.9310254 :EIG00091: 2.9310254 2.9310254 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624263 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617397 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787710 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777265 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4231 2.5922 2.1566 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3719 6.1719 0.6275 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.690821 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4307 0.1573 0.5671 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.233258 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361102634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2401572251 = 26.2868228033 sum_i Sigma_oo(i)*n(i)/2= 81.7096320496 *n/2= 81.8291483455 :EORB -1.05514402029 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.492 0.000 0.000 -104.492 :1S 001: 1S -513.047057349 Ry :2S 001: 2S -58.979577365 Ry :2PP001: 2P* -50.681107346 Ry :2P 001: 2P -49.763739350 Ry :3S 001: 3S -5.640667061 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 -130.049877862 Ry :2S 002: 2S -9.057640894 Ry :2PP002: 2P* -5.858700637 Ry :2P 002: 2P -5.811210984 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250322 0.000000 14883.084580 14889.334903 :RTO002: 2 7.325596 0.000000 1886.295230 1893.620826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000802 :DIS : CHARGE DISTANCE ( 0.0002158 for atom 1 spin 1) 0.0001480 :BIG check (qbig,qrms,qtot) 0.719D-04 0.115D-03 0.148D-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 6.63595 DISTAN 0.0001033 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000528 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9938 Expected 0.0027 Next 0.0032 All 0.9938 :INFO : Bounds 0.502D-01 0.200D+00 0.311D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.011 RED 0.994 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.502D-01 0.321D-02 :DIRP : |BROYD|= 0.214D-04 |PRATT|= 0.683D-04 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.714D-04 |PRATT|= 0.226D-03 ANGLE= 13.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.430 0.000 0.000 11.430 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.599 6.599 6.599 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.599113225 6.599113225 6.599113225 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE762:762. 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 = 2.84600 *10**21 V / m**2 V20 TOT/SRF= 2.46470 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42300 0.00000 0.00000 -1.42300 0.00000 0.00000 0.00000 -1.42300 0.00000 0.00000 -1.42300 0.00000 0.00000 0.00000 2.84600 0.00000 0.00000 2.84600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66067 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.920 0.000 0.000 115.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.377 0.000 0.000 -186.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612290E-03 :DEN : DENSITY INTEGRALS = -5375.590428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597460 -3.1597460 -3.1597460 -3.1557583 -3.1450617 :EIG00006: -3.1450617 -3.1450617 -3.1413856 -3.1413856 -3.1400331 :EIG00011: -3.1400331 -3.1400331 -0.1815532 0.2045812 0.2045812 :EIG00016: 0.2045812 0.4031325 0.4031325 0.4031325 0.5096847 :EIG00021: 0.5096847 0.5096847 0.5372078 0.5569978 0.5569978 :EIG00026: 0.5735399 0.5735399 0.5735399 0.6173966 0.6173966 :EIG00031: 0.6173966 0.7211269 0.7211269 0.7211269 0.7314772 :EIG00036: 0.7314772 0.7855134 0.7855134 0.7855134 0.9736179 :EIG00041: 0.9736179 0.9736179 1.0151436 1.0151436 1.0598955 :EIG00046: 1.0598955 1.0598955 1.1730065 1.2531080 1.2531080 :EIG00051: 1.2531080 1.3936921 1.3936921 1.3936921 1.4904602 :EIG00056: 1.5382043 1.5426396 1.5426396 1.5426396 1.8747296 :EIG00061: 1.8747296 2.0495213 2.0495213 2.0495213 2.1077997 :EIG00066: 2.1495492 2.1495492 2.2018794 2.2018794 2.2018794 :EIG00071: 2.3174220 2.3174220 2.3174220 2.4748066 2.4748066 :EIG00076: 2.4748066 2.5106729 2.5106729 2.5434597 2.5434597 :EIG00081: 2.5434598 2.7227867 2.7227867 2.7227867 2.7764162 :EIG00086: 2.8885765 2.8885765 2.8885765 2.9033339 2.9310256 :EIG00091: 2.9310256 2.9310256 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624263 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617397 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777266 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4231 2.5922 2.1566 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3719 6.1719 0.6275 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.690834 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4307 0.1573 0.5671 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.233266 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000002 :SUM : SUM OF EIGENVALUES = -51.361087491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2401572251 = 26.2868228033 sum_i Sigma_oo(i)*n(i)/2= 81.7096320496 *n/2= 81.8291483455 :EORB -1.05514402029 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.485 0.000 0.000 -104.485 :1S 001: 1S -513.047055795 Ry :2S 001: 2S -58.979576070 Ry :2PP001: 2P* -50.681106005 Ry :2P 001: 2P -49.763738014 Ry :3S 001: 3S -5.640666689 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.244 0.000 0.000 178.244 :1S 002: 1S -130.049876409 Ry :2S 002: 2S -9.057639841 Ry :2PP002: 2P* -5.858699559 Ry :2P 002: 2P -5.811209907 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250326 0.000000 14883.084587 14889.334913 :RTO002: 2 7.325593 0.000000 1886.295221 1893.620814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6715463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0002120 for atom 1 spin 1) 0.0001453 :BIG check (qbig,qrms,qtot) 0.707D-04 0.113D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63592 DISTAN 0.0001014 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000519 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9823 Expected 0.0032 Next 0.0051 All 0.9825 :INFO : Bounds 0.511D-01 0.200D+00 0.196D+02 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 2.946 RED 0.982 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.511D-01 0.509D-02 :DIRP : |BROYD|= 0.335D-05 |PRATT|= 0.667D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.101D-04 |PRATT|= 0.226D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.435 0.000 0.000 11.435 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.602 6.602 6.602 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.601999976 6.601999976 6.601999976 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE763:763. 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 = 2.84596 *10**21 V / m**2 V20 TOT/SRF= 2.46467 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42298 0.00000 0.00000 -1.42298 0.00000 0.00000 0.00000 -1.42298 0.00000 0.00000 -1.42298 0.00000 0.00000 0.00000 2.84596 0.00000 0.00000 2.84596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07227 *10**21 V / m**2 V20 TOT/SRF= -2.66066 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07227 0.00000 0.00000 -3.07227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.920 0.000 0.000 115.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.377 0.000 0.000 -186.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612276E-03 :DEN : DENSITY INTEGRALS = -5375.590423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597460 -3.1597460 -3.1597460 -3.1557583 -3.1450617 :EIG00006: -3.1450617 -3.1450617 -3.1413856 -3.1413856 -3.1400331 :EIG00011: -3.1400331 -3.1400331 -0.1815532 0.2045812 0.2045812 :EIG00016: 0.2045812 0.4031324 0.4031324 0.4031324 0.5096847 :EIG00021: 0.5096847 0.5096847 0.5372077 0.5569978 0.5569978 :EIG00026: 0.5735399 0.5735399 0.5735399 0.6173966 0.6173966 :EIG00031: 0.6173966 0.7211269 0.7211269 0.7211269 0.7314772 :EIG00036: 0.7314772 0.7855134 0.7855134 0.7855134 0.9736179 :EIG00041: 0.9736179 0.9736179 1.0151436 1.0151436 1.0598955 :EIG00046: 1.0598955 1.0598955 1.1730064 1.2531080 1.2531080 :EIG00051: 1.2531080 1.3936921 1.3936921 1.3936921 1.4904601 :EIG00056: 1.5382043 1.5426396 1.5426396 1.5426396 1.8747296 :EIG00061: 1.8747296 2.0495213 2.0495213 2.0495213 2.1077997 :EIG00066: 2.1495492 2.1495492 2.2018795 2.2018795 2.2018795 :EIG00071: 2.3174220 2.3174220 2.3174220 2.4748066 2.4748066 :EIG00076: 2.4748066 2.5106729 2.5106729 2.5434598 2.5434598 :EIG00081: 2.5434598 2.7227867 2.7227868 2.7227868 2.7764162 :EIG00086: 2.8885765 2.8885765 2.8885765 2.9033339 2.9310256 :EIG00091: 2.9310256 2.9310256 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624263 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617397 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777266 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1714 0.0240 2.1533 4.2915 0.0000 1.4237 2.5927 2.1549 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3723 6.1713 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.709612 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841027 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9166 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232725 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362102673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2497645253 = 26.2879133184 sum_i Sigma_oo(i)*n(i)/2= 81.718249755 *n/2= 81.837729241 :EORB -1.05484226282 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.484 0.000 0.000 -104.484 :1S 001: 1S -513.047055991 Ry :2S 001: 2S -58.979576121 Ry :2PP001: 2P* -50.681106073 Ry :2P 001: 2P -49.763738081 Ry :3S 001: 3S -5.640666723 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.244 0.000 0.000 178.244 :1S 002: 1S -130.049876512 Ry :2S 002: 2S -9.057639798 Ry :2PP002: 2P* -5.858699528 Ry :2P 002: 2P -5.811209875 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250623 0.000000 14883.084592 14889.335215 :RTO002: 2 7.325691 0.000000 1886.295222 1893.620913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002586 :DIS : CHARGE DISTANCE ( 0.0004439 for atom 1 spin 1) 0.0003513 :BIG check (qbig,qrms,qtot) 0.148D-03 0.257D-03 0.351D-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 6.63592 DISTAN 0.0000759 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000602 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9771 Expected 0.0051 Next 0.0161 All 1.1300 :INFO : Bounds 0.452D-01 0.200D+00 0.621D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 3.023 RED 0.977 PRED 0.005 NEXT 0.016 :INFO : DMIXM and Projections 0.452D-01 0.161D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.454D-04 ANGLE= 115.1 DEGREES :DIRB : |BROYD|= 0.506D-04 |PRATT|= 0.226D-03 ANGLE= 88.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.436 0.000 0.000 11.436 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.603 6.603 6.603 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.602577326 6.602577326 6.602577326 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE764:764. 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 = 2.84515 *10**21 V / m**2 V20 TOT/SRF= 2.46397 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42258 0.00000 0.00000 -1.42258 0.00000 0.00000 0.00000 -1.42258 0.00000 0.00000 -1.42258 0.00000 0.00000 0.00000 2.84515 0.00000 0.00000 2.84515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07228 *10**21 V / m**2 V20 TOT/SRF= -2.66067 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 1.53614 0.00000 0.00000 1.53614 0.00000 0.00000 0.00000 -3.07228 0.00000 0.00000 -3.07228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.873 0.000 0.000 115.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.371 0.000 0.000 -186.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612270E-03 :DEN : DENSITY INTEGRALS = -5375.590308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597457 -3.1597457 -3.1597457 -3.1557580 -3.1450623 :EIG00006: -3.1450623 -3.1450623 -3.1413862 -3.1413862 -3.1400337 :EIG00011: -3.1400337 -3.1400337 -0.1815533 0.2045810 0.2045810 :EIG00016: 0.2045810 0.4031327 0.4031327 0.4031327 0.5096848 :EIG00021: 0.5096848 0.5096848 0.5372081 0.5569979 0.5569979 :EIG00026: 0.5735399 0.5735399 0.5735399 0.6173963 0.6173963 :EIG00031: 0.6173963 0.7211268 0.7211268 0.7211268 0.7314768 :EIG00036: 0.7314768 0.7855134 0.7855134 0.7855134 0.9736177 :EIG00041: 0.9736177 0.9736177 1.0151434 1.0151434 1.0598951 :EIG00046: 1.0598951 1.0598951 1.1730065 1.2531081 1.2531081 :EIG00051: 1.2531081 1.3936920 1.3936920 1.3936920 1.4904604 :EIG00056: 1.5382043 1.5426392 1.5426392 1.5426392 1.8747295 :EIG00061: 1.8747295 2.0495211 2.0495211 2.0495211 2.1077993 :EIG00066: 2.1495490 2.1495490 2.2018794 2.2018794 2.2018794 :EIG00071: 2.3174219 2.3174219 2.3174219 2.4748067 2.4748067 :EIG00076: 2.4748067 2.5106727 2.5106727 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227867 2.7227867 2.7227867 2.7764159 :EIG00086: 2.8885764 2.8885764 2.8885764 2.9033342 2.9310253 :EIG00091: 2.9310253 2.9310253 ******************************************************** :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 0.568816 0.599318 2.00000000 :BAN00027: 27 0.571428 0.624263 2.00000000 :BAN00028: 28 0.572312 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684082 2.00000000 :BAN00031: 31 0.617396 0.688788 2.00000000 :BAN00032: 32 0.653507 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671151 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737065 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747125 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776717 0.882993 0.00000000 :BAN00040: 40 0.777265 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1714 0.0240 2.1533 4.2915 0.0000 1.4237 2.5927 2.1549 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3723 6.1713 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.709804 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841027 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9166 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232702 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362110906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2497645253 = 26.2879133184 sum_i Sigma_oo(i)*n(i)/2= 81.718249755 *n/2= 81.837729241 :EORB -1.05484226282 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.463 0.000 0.000 -104.463 :1S 001: 1S -513.047059184 Ry :2S 001: 2S -58.979578488 Ry :2PP001: 2P* -50.681108586 Ry :2P 001: 2P -49.763740580 Ry :3S 001: 3S -5.640667035 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.238 0.000 0.000 178.238 :1S 002: 1S -130.049875715 Ry :2S 002: 2S -9.057640030 Ry :2PP002: 2P* -5.858699688 Ry :2P 002: 2P -5.811210039 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250619 0.000000 14883.084631 14889.335250 :RTO002: 2 7.325695 0.000000 1886.295218 1893.620913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002597 :DIS : CHARGE DISTANCE ( 0.0004438 for atom 1 spin 1) 0.0003518 :BIG check (qbig,qrms,qtot) 0.148D-03 0.257D-03 0.352D-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 6.63591 DISTAN 0.0000770 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000601 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0061 Expected 0.0161 Next 0.0075 All 0.9984 :INFO : Bounds 0.452D-01 0.200D+00 0.133D+02 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 1.006 PRED 0.016 NEXT 0.008 :INFO : DMIXM and Projections 0.452D-01 0.750D-02 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.473D-04 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.911D-04 |PRATT|= 0.227D-03 ANGLE= 92.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.410 0.000 0.000 11.410 partial forces :FOR002: 2.ATOM 8.133 0.000 0.000 -8.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.588 6.588 6.588 partial forces :FCA002: 2.ATOM -4.696 -4.696 -4.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.587566220 6.587566220 6.587566220 partial forces :FGL002: 2.ATOM -4.695589489 -4.695589489 -4.695589489 partial forces ------- FeSi.scf0 -------- --------- :ITE765:765. 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 = 2.84637 *10**21 V / m**2 V20 TOT/SRF= 2.46503 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42318 0.00000 0.00000 -1.42318 0.00000 0.00000 0.00000 -1.42318 0.00000 0.00000 -1.42318 0.00000 0.00000 0.00000 2.84637 0.00000 0.00000 2.84637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07235 *10**21 V / m**2 V20 TOT/SRF= -2.66073 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53617 0.00000 0.00000 1.53617 0.00000 0.00000 0.00000 1.53617 0.00000 0.00000 1.53617 0.00000 0.00000 0.00000 -3.07235 0.00000 0.00000 -3.07235 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 115.910 0.000 0.000 115.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.379 0.000 0.000 -186.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612364E-03 :DEN : DENSITY INTEGRALS = -5375.590488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597453 -3.1597453 -3.1597453 -3.1557576 -3.1450616 :EIG00006: -3.1450616 -3.1450616 -3.1413856 -3.1413856 -3.1400330 :EIG00011: -3.1400330 -3.1400330 -0.1815532 0.2045811 0.2045811 :EIG00016: 0.2045811 0.4031327 0.4031327 0.4031327 0.5096850 :EIG00021: 0.5096850 0.5096850 0.5372083 0.5569980 0.5569980 :EIG00026: 0.5735401 0.5735401 0.5735401 0.6173966 0.6173966 :EIG00031: 0.6173966 0.7211272 0.7211272 0.7211272 0.7314773 :EIG00036: 0.7314773 0.7855137 0.7855137 0.7855137 0.9736180 :EIG00041: 0.9736180 0.9736180 1.0151437 1.0151437 1.0598955 :EIG00046: 1.0598955 1.0598955 1.1730066 1.2531081 1.2531081 :EIG00051: 1.2531081 1.3936921 1.3936921 1.3936921 1.4904605 :EIG00056: 1.5382044 1.5426394 1.5426394 1.5426394 1.8747295 :EIG00061: 1.8747295 2.0495212 2.0495212 2.0495212 2.1077996 :EIG00066: 2.1495491 2.1495491 2.2018795 2.2018795 2.2018795 :EIG00071: 2.3174220 2.3174220 2.3174220 2.4748066 2.4748066 :EIG00076: 2.4748066 2.5106728 2.5106728 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227867 2.7227867 2.7227867 2.7764159 :EIG00086: 2.8885765 2.8885765 2.8885765 2.9033342 2.9310254 :EIG00091: 2.9310254 2.9310254 ******************************************************** :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 0.568816 0.599319 2.00000000 :BAN00027: 27 0.571428 0.624264 2.00000000 :BAN00028: 28 0.572313 0.625232 2.00000000 :BAN00029: 29 0.600572 0.683076 2.00000000 :BAN00030: 30 0.613600 0.684083 2.00000000 :BAN00031: 31 0.617397 0.688788 2.00000000 :BAN00032: 32 0.653508 0.721127 2.00000000 :BAN00033: 33 0.670580 0.721127 2.00000000 :BAN00034: 34 0.671152 0.730039 2.00000000 :BAN00035: 35 0.692143 0.737066 2.00000000 :BAN00036: 36 0.692521 0.739788 2.00000000 :BAN00037: 37 0.747126 0.786266 0.00000000 :BAN00038: 38 0.752238 0.787711 0.00000000 :BAN00039: 39 0.776718 0.882993 0.00000000 :BAN00040: 40 0.777266 0.973618 0.00000000 :BAN00041: 41 0.898830 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73979 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1714 0.0240 2.1533 4.2915 0.0000 1.4237 2.5927 2.1549 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3723 6.1713 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.709718 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841028 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9166 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232707 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362087304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2497645253 = 26.2879133184 sum_i Sigma_oo(i)*n(i)/2= 81.718249755 *n/2= 81.837729241 :EORB -1.05484226282 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.485 0.000 0.000 -104.485 :1S 001: 1S -513.047054352 Ry :2S 001: 2S -58.979575600 Ry :2PP001: 2P* -50.681105415 Ry :2P 001: 2P -49.763737435 Ry :3S 001: 3S -5.640666443 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.247 0.000 0.000 178.247 :1S 002: 1S -130.049875176 Ry :2S 002: 2S -9.057639719 Ry :2PP002: 2P* -5.858699354 Ry :2P 002: 2P -5.811209705 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250621 0.000000 14883.084560 14889.335181 :RTO002: 2 7.325695 0.000000 1886.295212 1893.620907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6727819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002606 :DIS : CHARGE DISTANCE ( 0.0004450 for atom 1 spin 1) 0.0003528 :BIG check (qbig,qrms,qtot) 0.148D-03 0.258D-03 0.353D-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 6.63595 DISTAN 0.0000771 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000604 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0029 Expected 0.0075 Next 0.3519 All 1.0053 :INFO : Bounds 0.450D-01 0.200D+00 0.284D+00 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 3.277 RED 1.003 PRED 0.008 NEXT 0.352 :INFO : DMIXM and Projections 0.450D-01 0.352D+00 :DIRP : |BROYD|= 0.956D-03 |PRATT|= 0.497D-04 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.227D-03 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723500 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.425 0.000 0.000 11.425 partial forces :FOR002: 2.ATOM 8.132 0.000 0.000 -8.132 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.596 6.596 6.596 partial forces :FCA002: 2.ATOM -4.695 -4.695 -4.695 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.596226473 6.596226473 6.596226473 partial forces :FGL002: 2.ATOM -4.695012139 -4.695012139 -4.695012139 partial forces ------- FeSi.scf0 -------- --------- :ITE766:766. 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 = 2.83100 *10**21 V / m**2 V20 TOT/SRF= 2.45172 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 -1.41550 0.00000 0.00000 -1.41550 0.00000 0.00000 0.00000 -1.41550 0.00000 0.00000 -1.41550 0.00000 0.00000 0.00000 2.83100 0.00000 0.00000 2.83100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38492E+00 :EFG002: EFG = -3.06978 *10**21 V / m**2 V20 TOT/SRF= -2.65851 0.05514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53489 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 116.153 0.000 0.000 116.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.293 0.000 0.000 -186.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608845E-03 :DEN : DENSITY INTEGRALS = -5375.588749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597707 -3.1597707 -3.1597707 -3.1557832 -3.1450658 :EIG00006: -3.1450658 -3.1450658 -3.1413897 -3.1413897 -3.1400373 :EIG00011: -3.1400373 -3.1400373 -0.1815507 0.2045848 0.2045848 :EIG00016: 0.2045848 0.4031255 0.4031255 0.4031255 0.5096743 :EIG00021: 0.5096743 0.5096743 0.5371898 0.5569902 0.5569902 :EIG00026: 0.5735327 0.5735327 0.5735327 0.6173961 0.6173961 :EIG00031: 0.6173961 0.7211175 0.7211175 0.7211175 0.7314737 :EIG00036: 0.7314737 0.7855025 0.7855025 0.7855025 0.9736172 :EIG00041: 0.9736172 0.9736172 1.0151438 1.0151438 1.0598973 :EIG00046: 1.0598973 1.0598973 1.1730029 1.2531031 1.2531031 :EIG00051: 1.2531031 1.3936955 1.3936955 1.3936955 1.4904500 :EIG00056: 1.5382024 1.5426475 1.5426475 1.5426475 1.8747334 :EIG00061: 1.8747334 2.0495262 2.0495262 2.0495262 2.1078053 :EIG00066: 2.1495550 2.1495550 2.2018811 2.2018811 2.2018811 :EIG00071: 2.3174245 2.3174245 2.3174245 2.4748056 2.4748056 :EIG00076: 2.4748056 2.5106798 2.5106798 2.5434604 2.5434604 :EIG00081: 2.5434604 2.7227885 2.7227885 2.7227885 2.7764257 :EIG00086: 2.8885760 2.8885760 2.8885760 2.9033261 2.9310312 :EIG00091: 2.9310312 2.9310312 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568807 0.599314 2.00000000 :BAN00027: 27 0.571419 0.624253 2.00000000 :BAN00028: 28 0.572304 0.625221 2.00000000 :BAN00029: 29 0.600569 0.683072 2.00000000 :BAN00030: 30 0.613598 0.684080 2.00000000 :BAN00031: 31 0.617396 0.688780 2.00000000 :BAN00032: 32 0.653496 0.721117 2.00000000 :BAN00033: 33 0.670570 0.721117 2.00000000 :BAN00034: 34 0.671142 0.730035 2.00000000 :BAN00035: 35 0.692127 0.737057 2.00000000 :BAN00036: 36 0.692509 0.739777 2.00000000 :BAN00037: 37 0.747115 0.786257 0.00000000 :BAN00038: 38 0.752229 0.787701 0.00000000 :BAN00039: 39 0.776710 0.882989 0.00000000 :BAN00040: 40 0.777258 0.973617 0.00000000 :BAN00041: 41 0.898828 1.152149 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :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 = 0.81547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1715 0.0240 2.1533 4.2915 0.0000 1.4237 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3723 6.1714 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.706317 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840989 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9165 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233357 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362650696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2497645253 = 26.2879133184 sum_i Sigma_oo(i)*n(i)/2= 81.718249755 *n/2= 81.837729241 :EORB -1.05484226282 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.340 0.000 0.000 -104.340 :1S 001: 1S -513.047107653 Ry :2S 001: 2S -58.979591351 Ry :2PP001: 2P* -50.681125735 Ry :2P 001: 2P -49.763757355 Ry :3S 001: 3S -5.640676753 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.123 0.000 0.000 178.123 :1S 002: 1S -130.049905510 Ry :2S 002: 2S -9.057632584 Ry :2PP002: 2P* -5.858695103 Ry :2P 002: 2P -5.811205345 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250718 0.000000 14883.085726 14889.336444 :RTO002: 2 7.325546 0.000000 1886.295467 1893.621012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6726162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001805 :DIS : CHARGE DISTANCE ( 0.0004171 for atom 1 spin 1) 0.0002988 :BIG check (qbig,qrms,qtot) 0.139D-03 0.227D-03 0.299D-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 6.63478 DISTAN 0.0000729 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000591 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9625 Expected 0.3519 Next 0.3150 All 0.9771 :INFO : Bounds 0.461D-01 0.200D+00 0.318D+00 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 3.359 RED 0.962 PRED 0.352 NEXT 0.315 :INFO : DMIXM and Projections 0.461D-01 0.315D+00 :DIRP : |BROYD|= 0.824D-04 |PRATT|= 0.493D-04 ANGLE= 106.4 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.227D-03 ANGLE= 105.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.813 0.000 0.000 11.813 partial forces :FOR002: 2.ATOM 8.170 0.000 0.000 -8.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.820 6.820 6.820 partial forces :FCA002: 2.ATOM -4.717 -4.717 -4.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.820238366 6.820238366 6.820238366 partial forces :FGL002: 2.ATOM -4.716951448 -4.716951448 -4.716951448 partial forces ------- FeSi.scf0 -------- --------- :ITE767:767. 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 = 2.83167 *10**21 V / m**2 V20 TOT/SRF= 2.45230 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 -1.41583 0.00000 0.00000 -1.41583 0.00000 0.00000 0.00000 -1.41583 0.00000 0.00000 -1.41583 0.00000 0.00000 0.00000 2.83167 0.00000 0.00000 2.83167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38492E+00 :EFG002: EFG = -3.06987 *10**21 V / m**2 V20 TOT/SRF= -2.65858 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 1.53493 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 116.112 0.000 0.000 116.112 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 0.1885720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608658E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608658E-03 :DEN : DENSITY INTEGRALS = -5375.589229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597713 -3.1597713 -3.1597713 -3.1557838 -3.1450664 :EIG00006: -3.1450664 -3.1450664 -3.1413903 -3.1413903 -3.1400379 :EIG00011: -3.1400379 -3.1400379 -0.1815497 0.2045861 0.2045861 :EIG00016: 0.2045861 0.4031255 0.4031255 0.4031255 0.5096745 :EIG00021: 0.5096745 0.5096745 0.5371888 0.5569901 0.5569901 :EIG00026: 0.5735317 0.5735317 0.5735317 0.6173956 0.6173956 :EIG00031: 0.6173956 0.7211168 0.7211168 0.7211168 0.7314728 :EIG00036: 0.7314728 0.7855023 0.7855023 0.7855023 0.9736182 :EIG00041: 0.9736182 0.9736182 1.0151445 1.0151445 1.0598977 :EIG00046: 1.0598977 1.0598977 1.1730031 1.2531028 1.2531028 :EIG00051: 1.2531028 1.3936965 1.3936965 1.3936965 1.4904512 :EIG00056: 1.5382023 1.5426488 1.5426488 1.5426488 1.8747343 :EIG00061: 1.8747343 2.0495276 2.0495276 2.0495276 2.1078055 :EIG00066: 2.1495564 2.1495564 2.2018827 2.2018827 2.2018827 :EIG00071: 2.3174251 2.3174251 2.3174251 2.4748059 2.4748059 :EIG00076: 2.4748059 2.5106813 2.5106813 2.5434607 2.5434607 :EIG00081: 2.5434607 2.7227891 2.7227891 2.7227891 2.7764259 :EIG00086: 2.8885761 2.8885761 2.8885761 2.9033268 2.9310321 :EIG00091: 2.9310321 2.9310321 ******************************************************** :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 0.568806 0.599313 2.00000000 :BAN00027: 27 0.571419 0.624252 2.00000000 :BAN00028: 28 0.572303 0.625220 2.00000000 :BAN00029: 29 0.600568 0.683072 2.00000000 :BAN00030: 30 0.613598 0.684080 2.00000000 :BAN00031: 31 0.617396 0.688779 2.00000000 :BAN00032: 32 0.653495 0.721117 2.00000000 :BAN00033: 33 0.670570 0.721117 2.00000000 :BAN00034: 34 0.671141 0.730035 2.00000000 :BAN00035: 35 0.692126 0.737057 2.00000000 :BAN00036: 36 0.692508 0.739776 2.00000000 :BAN00037: 37 0.747114 0.786257 0.00000000 :BAN00038: 38 0.752228 0.787701 0.00000000 :BAN00039: 39 0.776709 0.882989 0.00000000 :BAN00040: 40 0.777257 0.973618 0.00000000 :BAN00041: 41 0.898828 1.152151 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :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 = 0.81547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1715 0.0240 2.1533 4.2915 0.0000 1.4237 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3723 6.1714 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.706322 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840982 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9165 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233383 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362671886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2497645253 = 26.2879133184 sum_i Sigma_oo(i)*n(i)/2= 81.718249755 *n/2= 81.837729241 :EORB -1.05484226282 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.298 0.000 0.000 -104.298 :1S 001: 1S -513.047101199 Ry :2S 001: 2S -58.979587464 Ry :2PP001: 2P* -50.681121465 Ry :2P 001: 2P -49.763753119 Ry :3S 001: 3S -5.640677191 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.123 0.000 0.000 178.123 :1S 002: 1S -130.049894726 Ry :2S 002: 2S -9.057625547 Ry :2PP002: 2P* -5.858687808 Ry :2P 002: 2P -5.811198063 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250731 0.000000 14883.085668 14889.336399 :RTO002: 2 7.325519 0.000000 1886.295421 1893.620940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6726055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370629 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001679 :DIS : CHARGE DISTANCE ( 0.0004138 for atom 1 spin 1) 0.0002908 :BIG check (qbig,qrms,qtot) 0.138D-03 0.223D-03 0.291D-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 6.63472 DISTAN 0.0000739 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000593 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0087 Expected 0.3150 Next 0.0534 All 1.0036 :INFO : Bounds 0.459D-01 0.200D+00 0.187D+01 0.459D-01 :DIRM : MEMORY 8/8 RESCALE 3.445 RED 1.009 PRED 0.315 NEXT 0.053 :INFO : DMIXM and Projections 0.459D-01 0.534D-01 :DIRP : |BROYD|= 0.505D-03 |PRATT|= 0.511D-04 ANGLE= 73.5 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.228D-03 ANGLE= 84.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723525 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.814 0.000 0.000 11.814 partial forces :FOR002: 2.ATOM 8.168 0.000 0.000 -8.168 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.821 6.821 6.821 partial forces :FCA002: 2.ATOM -4.716 -4.716 -4.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.820815716 6.820815716 6.820815716 partial forces :FGL002: 2.ATOM -4.715796747 -4.715796747 -4.715796747 partial forces ------- FeSi.scf0 -------- --------- :ITE768:768. 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 = 2.84503 *10**21 V / m**2 V20 TOT/SRF= 2.46387 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42251 0.00000 0.00000 -1.42251 0.00000 0.00000 0.00000 -1.42251 0.00000 0.00000 -1.42251 0.00000 0.00000 0.00000 2.84503 0.00000 0.00000 2.84503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07195 *10**21 V / m**2 V20 TOT/SRF= -2.66038 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53597 0.00000 0.00000 1.53597 0.00000 0.00000 0.00000 1.53597 0.00000 0.00000 1.53597 0.00000 0.00000 0.00000 -3.07195 0.00000 0.00000 -3.07195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.642 0.000 0.000 115.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.324 0.000 0.000 -186.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886171E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609300E-03 :DEN : DENSITY INTEGRALS = -5375.593584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82482 v5,v5c,v5x 0.14056 0.96538 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597614 -3.1597614 -3.1597614 -3.1557737 -3.1450685 :EIG00006: -3.1450685 -3.1450685 -3.1413923 -3.1413923 -3.1400399 :EIG00011: -3.1400399 -3.1400399 -0.1815441 0.2045929 0.2045929 :EIG00016: 0.2045929 0.4031299 0.4031299 0.4031299 0.5096816 :EIG00021: 0.5096816 0.5096816 0.5371926 0.5569940 0.5569940 :EIG00026: 0.5735291 0.5735291 0.5735291 0.6173921 0.6173921 :EIG00031: 0.6173921 0.7211171 0.7211171 0.7211171 0.7314686 :EIG00036: 0.7314686 0.7855068 0.7855068 0.7855068 0.9736261 :EIG00041: 0.9736261 0.9736261 1.0151496 1.0151496 1.0598993 :EIG00046: 1.0598993 1.0598993 1.1730062 1.2531030 1.2531030 :EIG00051: 1.2531030 1.3937022 1.3937022 1.3937022 1.4904657 :EIG00056: 1.5382027 1.5426535 1.5426535 1.5426535 1.8747389 :EIG00061: 1.8747389 2.0495350 2.0495350 2.0495350 2.1078035 :EIG00066: 2.1495629 2.1495629 2.2018937 2.2018937 2.2018937 :EIG00071: 2.3174279 2.3174279 2.3174280 2.4748085 2.4748085 :EIG00076: 2.4748085 2.5106882 2.5106882 2.5434629 2.5434629 :EIG00081: 2.5434629 2.7227928 2.7227928 2.7227928 2.7764212 :EIG00086: 2.8885771 2.8885771 2.8885771 2.9033363 2.9310357 :EIG00091: 2.9310357 2.9310357 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568806 0.599311 2.00000000 :BAN00027: 27 0.571418 0.624254 2.00000000 :BAN00028: 28 0.572302 0.625222 2.00000000 :BAN00029: 29 0.600568 0.683068 2.00000000 :BAN00030: 30 0.613597 0.684075 2.00000000 :BAN00031: 31 0.617392 0.688778 2.00000000 :BAN00032: 32 0.653497 0.721117 2.00000000 :BAN00033: 33 0.670570 0.721117 2.00000000 :BAN00034: 34 0.671142 0.730030 2.00000000 :BAN00035: 35 0.692129 0.737056 2.00000000 :BAN00036: 36 0.692509 0.739778 2.00000000 :BAN00037: 37 0.747116 0.786260 0.00000000 :BAN00038: 38 0.752231 0.787704 0.00000000 :BAN00039: 39 0.776710 0.882993 0.00000000 :BAN00040: 40 0.777258 0.973626 0.00000000 :BAN00041: 41 0.898830 1.152160 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :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 = 0.81547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1715 0.0240 2.1533 4.2915 0.0000 1.4237 2.5928 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4664 0.3723 6.1714 0.6273 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.708209 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840953 :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 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2189 0.9165 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233204 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362521917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.2497645253 = 26.2879133184 sum_i Sigma_oo(i)*n(i)/2= 81.718249755 *n/2= 81.837729241 :EORB -1.05484226282 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.060 0.000 0.000 -104.060 :1S 001: 1S -513.047026632 Ry :2S 001: 2S -58.979552022 Ry :2PP001: 2P* -50.681080769 Ry :2P 001: 2P -49.763712894 Ry :3S 001: 3S -5.640674959 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.197 0.000 0.000 178.197 :1S 002: 1S -130.049800026 Ry :2S 002: 2S -9.057579025 Ry :2PP002: 2P* -5.858637798 Ry :2P 002: 2P -5.811148214 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250775 0.000000 14883.084577 14889.335353 :RTO002: 2 7.325409 0.000000 1886.294957 1893.620366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6726166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001213 :DIS : CHARGE DISTANCE ( 0.0003918 for atom 1 spin 1) 0.0002566 :BIG check (qbig,qrms,qtot) 0.131D-03 0.205D-03 0.257D-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 6.63493 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000588 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9735 Expected 0.0534 Next 0.0505 All 0.9888 :INFO : Bounds 0.464D-01 0.200D+00 0.198D+01 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 3.542 RED 0.973 PRED 0.053 NEXT 0.051 :INFO : DMIXM and Projections 0.464D-01 0.505D-01 :DIRP : |BROYD|= 0.881D-05 |PRATT|= 0.508D-04 ANGLE= 57.1 DEGREES :DIRB : |BROYD|= 0.154D-04 |PRATT|= 0.228D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.582 0.000 0.000 11.582 partial forces :FOR002: 2.ATOM 8.127 0.000 0.000 -8.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.687 6.687 6.687 partial forces :FCA002: 2.ATOM -4.692 -4.692 -4.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.686870461 6.686870461 6.686870461 partial forces :FGL002: 2.ATOM -4.692125387 -4.692125387 -4.692125387 partial forces ------- FeSi.scf0 -------- --------- :ITE769:769. 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 = 2.84531 *10**21 V / m**2 V20 TOT/SRF= 2.46411 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42266 0.00000 0.00000 -1.42266 0.00000 0.00000 0.00000 -1.42266 0.00000 0.00000 -1.42266 0.00000 0.00000 0.00000 2.84531 0.00000 0.00000 2.84531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07198 *10**21 V / m**2 V20 TOT/SRF= -2.66041 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53599 0.00000 0.00000 1.53599 0.00000 0.00000 0.00000 1.53599 0.00000 0.00000 1.53599 0.00000 0.00000 0.00000 -3.07198 0.00000 0.00000 -3.07198 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 115.623 0.000 0.000 115.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.326 0.000 0.000 -186.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609330E-03 :DEN : DENSITY INTEGRALS = -5375.593545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82482 v5,v5c,v5x 0.14056 0.96538 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597619 -3.1597619 -3.1597619 -3.1557742 -3.1450686 :EIG00006: -3.1450686 -3.1450686 -3.1413925 -3.1413925 -3.1400400 :EIG00011: -3.1400400 -3.1400400 -0.1815440 0.2045929 0.2045929 :EIG00016: 0.2045929 0.4031300 0.4031300 0.4031300 0.5096815 :EIG00021: 0.5096815 0.5096815 0.5371924 0.5569939 0.5569939 :EIG00026: 0.5735291 0.5735291 0.5735291 0.6173920 0.6173920 :EIG00031: 0.6173920 0.7211170 0.7211170 0.7211170 0.7314685 :EIG00036: 0.7314685 0.7855066 0.7855066 0.7855066 0.9736259 :EIG00041: 0.9736259 0.9736259 1.0151495 1.0151495 1.0598993 :EIG00046: 1.0598993 1.0598993 1.1730062 1.2531031 1.2531031 :EIG00051: 1.2531031 1.3937022 1.3937022 1.3937022 1.4904657 :EIG00056: 1.5382028 1.5426534 1.5426534 1.5426534 1.8747390 :EIG00061: 1.8747390 2.0495350 2.0495350 2.0495350 2.1078034 :EIG00066: 2.1495629 2.1495629 2.2018938 2.2018938 2.2018938 :EIG00071: 2.3174280 2.3174280 2.3174280 2.4748086 2.4748086 :EIG00076: 2.4748086 2.5106883 2.5106883 2.5434629 2.5434629 :EIG00081: 2.5434629 2.7227928 2.7227928 2.7227928 2.7764212 :EIG00086: 2.8885771 2.8885771 2.8885771 2.9033364 2.9310356 :EIG00091: 2.9310356 2.9310356 ******************************************************** :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 0.568806 0.599311 2.00000000 :BAN00027: 27 0.571418 0.624254 2.00000000 :BAN00028: 28 0.572302 0.625222 2.00000000 :BAN00029: 29 0.600568 0.683068 2.00000000 :BAN00030: 30 0.613597 0.684075 2.00000000 :BAN00031: 31 0.617392 0.688778 2.00000000 :BAN00032: 32 0.653497 0.721117 2.00000000 :BAN00033: 33 0.670570 0.721117 2.00000000 :BAN00034: 34 0.671142 0.730030 2.00000000 :BAN00035: 35 0.692129 0.737056 2.00000000 :BAN00036: 36 0.692509 0.739778 2.00000000 :BAN00037: 37 0.747116 0.786260 0.00000000 :BAN00038: 38 0.752230 0.787704 0.00000000 :BAN00039: 39 0.776710 0.882993 0.00000000 :BAN00040: 40 0.777258 0.973626 0.00000000 :BAN00041: 41 0.898830 1.152160 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1718 0.0240 2.1532 4.2915 0.0000 1.4242 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.703385 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5672 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.234050 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363851612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.245354072 = 26.2871642066 sum_i Sigma_oo(i)*n(i)/2= 81.7126559705 *n/2= 81.8329160065 :EORB -1.05472384735 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.051 0.000 0.000 -104.051 :1S 001: 1S -513.047027233 Ry :2S 001: 2S -58.979552563 Ry :2PP001: 2P* -50.681081320 Ry :2P 001: 2P -49.763713445 Ry :3S 001: 3S -5.640675221 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.199 0.000 0.000 178.199 :1S 002: 1S -130.049800330 Ry :2S 002: 2S -9.057579175 Ry :2PP002: 2P* -5.858637958 Ry :2P 002: 2P -5.811148374 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250293 0.000000 14883.084543 14889.334836 :RTO002: 2 7.324661 0.000000 1886.294966 1893.619627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000557 :DIS : CHARGE DISTANCE ( 0.0002788 for atom 1 spin 1) 0.0001672 :BIG check (qbig,qrms,qtot) 0.929D-04 0.142D-03 0.167D-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 6.63494 DISTAN 0.0000901 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000548 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.1168 Expected 0.0505 Next 0.0525 All 0.9535 :INFO : Bounds 0.487D-01 0.200D+00 0.190D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.584 RED 1.117 PRED 0.051 NEXT 0.053 :INFO : DMIXM and Projections 0.487D-01 0.525D-01 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.687D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.228D-03 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.572 0.000 0.000 11.572 partial forces :FOR002: 2.ATOM 8.127 0.000 0.000 -8.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.681 6.681 6.681 partial forces :FCA002: 2.ATOM -4.692 -4.692 -4.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.681096959 6.681096959 6.681096959 partial forces :FGL002: 2.ATOM -4.692125387 -4.692125387 -4.692125387 partial forces ------- FeSi.scf0 -------- --------- :ITE770:770. 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 = 2.84572 *10**21 V / m**2 V20 TOT/SRF= 2.46447 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42286 0.00000 0.00000 -1.42286 0.00000 0.00000 0.00000 -1.42286 0.00000 0.00000 -1.42286 0.00000 0.00000 0.00000 2.84572 0.00000 0.00000 2.84572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07204 *10**21 V / m**2 V20 TOT/SRF= -2.66047 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53602 0.00000 0.00000 1.53602 0.00000 0.00000 0.00000 1.53602 0.00000 0.00000 1.53602 0.00000 0.00000 0.00000 -3.07204 0.00000 0.00000 -3.07204 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 115.646 0.000 0.000 115.646 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.332 0.000 0.000 -186.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609591E-03 :DEN : DENSITY INTEGRALS = -5375.593344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82482 v5,v5c,v5x 0.14056 0.96538 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597604 -3.1597604 -3.1597604 -3.1557728 -3.1450680 :EIG00006: -3.1450680 -3.1450680 -3.1413918 -3.1413918 -3.1400394 :EIG00011: -3.1400394 -3.1400394 -0.1815447 0.2045920 0.2045920 :EIG00016: 0.2045920 0.4031302 0.4031302 0.4031302 0.5096819 :EIG00021: 0.5096819 0.5096819 0.5371938 0.5569943 0.5569943 :EIG00026: 0.5735300 0.5735300 0.5735300 0.6173924 0.6173924 :EIG00031: 0.6173924 0.7211179 0.7211179 0.7211179 0.7314693 :EIG00036: 0.7314693 0.7855072 0.7855072 0.7855072 0.9736253 :EIG00041: 0.9736253 0.9736253 1.0151490 1.0151490 1.0598990 :EIG00046: 1.0598990 1.0598990 1.1730063 1.2531035 1.2531035 :EIG00051: 1.2531035 1.3937015 1.3937015 1.3937015 1.4904654 :EIG00056: 1.5382029 1.5426523 1.5426523 1.5426523 1.8747383 :EIG00061: 1.8747383 2.0495339 2.0495339 2.0495339 2.1078030 :EIG00066: 2.1495618 2.1495618 2.2018927 2.2018927 2.2018927 :EIG00071: 2.3174275 2.3174275 2.3174275 2.4748085 2.4748085 :EIG00076: 2.4748085 2.5106870 2.5106870 2.5434627 2.5434627 :EIG00081: 2.5434627 2.7227924 2.7227924 2.7227924 2.7764207 :EIG00086: 2.8885770 2.8885770 2.8885770 2.9033363 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 0.568807 0.599311 2.00000000 :BAN00027: 27 0.571419 0.624254 2.00000000 :BAN00028: 28 0.572303 0.625223 2.00000000 :BAN00029: 29 0.600568 0.683069 2.00000000 :BAN00030: 30 0.613598 0.684076 2.00000000 :BAN00031: 31 0.617392 0.688779 2.00000000 :BAN00032: 32 0.653498 0.721118 2.00000000 :BAN00033: 33 0.670571 0.721118 2.00000000 :BAN00034: 34 0.671143 0.730031 2.00000000 :BAN00035: 35 0.692130 0.737057 2.00000000 :BAN00036: 36 0.692510 0.739779 2.00000000 :BAN00037: 37 0.747117 0.786260 0.00000000 :BAN00038: 38 0.752231 0.787705 0.00000000 :BAN00039: 39 0.776711 0.882993 0.00000000 :BAN00040: 40 0.777259 0.973625 0.00000000 :BAN00041: 41 0.898830 1.152159 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1718 0.0240 2.1532 4.2915 0.0000 1.4241 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.703514 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5672 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.234010 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363811581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.245354072 = 26.2871642066 sum_i Sigma_oo(i)*n(i)/2= 81.7126559705 *n/2= 81.8329160065 :EORB -1.05472384735 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.087 0.000 0.000 -104.087 :1S 001: 1S -513.047028298 Ry :2S 001: 2S -58.979553891 Ry :2PP001: 2P* -50.681082655 Ry :2P 001: 2P -49.763714778 Ry :3S 001: 3S -5.640674425 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 -130.049805721 Ry :2S 002: 2S -9.057583822 Ry :2PP002: 2P* -5.858642643 Ry :2P 002: 2P -5.811153055 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250281 0.000000 14883.084526 14889.334807 :RTO002: 2 7.324684 0.000000 1886.294982 1893.619666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000452 :DIS : CHARGE DISTANCE ( 0.0002734 for atom 1 spin 1) 0.0001593 :BIG check (qbig,qrms,qtot) 0.911D-04 0.139D-03 0.159D-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 6.63503 DISTAN 0.0000831 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000525 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9406 Expected 0.0525 Next 0.0554 All 0.9546 :INFO : Bounds 0.510D-01 0.200D+00 0.180D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 0.941 PRED 0.053 NEXT 0.055 :INFO : DMIXM and Projections 0.510D-01 0.554D-01 :DIRP : |BROYD|= 0.545D-05 |PRATT|= 0.674D-04 ANGLE= 136.4 DEGREES :DIRB : |BROYD|= 0.185D-04 |PRATT|= 0.228D-03 ANGLE= 143.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6943312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.559 0.000 0.000 11.559 partial forces :FOR002: 2.ATOM 8.127 0.000 0.000 -8.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.674 6.674 6.674 partial forces :FCA002: 2.ATOM -4.692 -4.692 -4.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.673591405 6.673591405 6.673591405 partial forces :FGL002: 2.ATOM -4.692125387 -4.692125387 -4.692125387 partial forces ------- FeSi.scf0 -------- --------- :ITE771:771. 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 = 2.84559 *10**21 V / m**2 V20 TOT/SRF= 2.46436 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42280 0.00000 0.00000 -1.42280 0.00000 0.00000 0.00000 -1.42280 0.00000 0.00000 -1.42280 0.00000 0.00000 0.00000 2.84559 0.00000 0.00000 2.84559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38493E+00 :EFG002: EFG = -3.07204 *10**21 V / m**2 V20 TOT/SRF= -2.66047 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53602 0.00000 0.00000 1.53602 0.00000 0.00000 0.00000 1.53602 0.00000 0.00000 1.53602 0.00000 0.00000 0.00000 -3.07204 0.00000 0.00000 -3.07204 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 115.637 0.000 0.000 115.637 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.331 0.000 0.000 -186.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3609587E-03 :DEN : DENSITY INTEGRALS = -5375.593369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82482 v5,v5c,v5x 0.14056 0.96538 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597602 -3.1597602 -3.1597602 -3.1557726 -3.1450679 :EIG00006: -3.1450679 -3.1450679 -3.1413918 -3.1413918 -3.1400393 :EIG00011: -3.1400393 -3.1400393 -0.1815447 0.2045921 0.2045921 :EIG00016: 0.2045921 0.4031303 0.4031303 0.4031303 0.5096819 :EIG00021: 0.5096819 0.5096819 0.5371939 0.5569943 0.5569943 :EIG00026: 0.5735301 0.5735301 0.5735301 0.6173924 0.6173924 :EIG00031: 0.6173924 0.7211179 0.7211179 0.7211179 0.7314693 :EIG00036: 0.7314693 0.7855073 0.7855073 0.7855073 0.9736254 :EIG00041: 0.9736254 0.9736254 1.0151491 1.0151491 1.0598990 :EIG00046: 1.0598990 1.0598990 1.1730063 1.2531035 1.2531035 :EIG00051: 1.2531035 1.3937015 1.3937015 1.3937015 1.4904655 :EIG00056: 1.5382029 1.5426524 1.5426524 1.5426524 1.8747383 :EIG00061: 1.8747383 2.0495340 2.0495340 2.0495340 2.1078030 :EIG00066: 2.1495618 2.1495618 2.2018927 2.2018927 2.2018927 :EIG00071: 2.3174275 2.3174275 2.3174275 2.4748085 2.4748085 :EIG00076: 2.4748085 2.5106871 2.5106871 2.5434627 2.5434627 :EIG00081: 2.5434627 2.7227924 2.7227924 2.7227924 2.7764207 :EIG00086: 2.8885770 2.8885770 2.8885771 2.9033364 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 0.568807 0.599312 2.00000000 :BAN00027: 27 0.571419 0.624254 2.00000000 :BAN00028: 28 0.572303 0.625223 2.00000000 :BAN00029: 29 0.600568 0.683069 2.00000000 :BAN00030: 30 0.613598 0.684076 2.00000000 :BAN00031: 31 0.617392 0.688779 2.00000000 :BAN00032: 32 0.653498 0.721118 2.00000000 :BAN00033: 33 0.670571 0.721118 2.00000000 :BAN00034: 34 0.671143 0.730031 2.00000000 :BAN00035: 35 0.692130 0.737057 2.00000000 :BAN00036: 36 0.692510 0.739779 2.00000000 :BAN00037: 37 0.747117 0.786260 0.00000000 :BAN00038: 38 0.752231 0.787705 0.00000000 :BAN00039: 39 0.776711 0.882993 0.00000000 :BAN00040: 40 0.777259 0.973625 0.00000000 :BAN00041: 41 0.898830 1.152159 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1718 0.0240 2.1532 4.2915 0.0000 1.4241 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.703545 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5672 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.234008 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.363807405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.245354072 = 26.2871642066 sum_i Sigma_oo(i)*n(i)/2= 81.7126559705 *n/2= 81.8329160065 :EORB -1.05472384735 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.082 0.000 0.000 -104.082 :1S 001: 1S -513.047028205 Ry :2S 001: 2S -58.979553793 Ry :2PP001: 2P* -50.681082558 Ry :2P 001: 2P -49.763714681 Ry :3S 001: 3S -5.640674336 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.204 0.000 0.000 178.204 :1S 002: 1S -130.049805096 Ry :2S 002: 2S -9.057583512 Ry :2PP002: 2P* -5.858642311 Ry :2P 002: 2P -5.811152725 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250281 0.000000 14883.084527 14889.334809 :RTO002: 2 7.324684 0.000000 1886.294979 1893.619663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6943313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000455 :DIS : CHARGE DISTANCE ( 0.0002740 for atom 1 spin 1) 0.0001598 :BIG check (qbig,qrms,qtot) 0.913D-04 0.139D-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 6.63502 DISTAN 0.0000834 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000527 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0035 Expected 0.0554 Next 0.2479 All 1.0039 :INFO : Bounds 0.508D-01 0.200D+00 0.403D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.691 RED 1.004 PRED 0.055 NEXT 0.248 :INFO : DMIXM and Projections 0.508D-01 0.248D+00 :DIRP : |BROYD|= 0.167D-02 |PRATT|= 0.684D-04 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.499D-02 |PRATT|= 0.229D-03 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724737 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.555 0.000 0.000 11.555 partial forces :FOR002: 2.ATOM 8.127 0.000 0.000 -8.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.671 6.671 6.671 partial forces :FCA002: 2.ATOM -4.692 -4.692 -4.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.671282004 6.671282004 6.671282004 partial forces :FGL002: 2.ATOM -4.692125387 -4.692125387 -4.692125387 partial forces ------- FeSi.scf0 -------- --------- :ITE772:772. 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 = 2.86108 *10**21 V / m**2 V20 TOT/SRF= 2.47777 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 -1.43054 0.00000 0.00000 -1.43054 0.00000 0.00000 0.00000 -1.43054 0.00000 0.00000 -1.43054 0.00000 0.00000 0.00000 2.86108 0.00000 0.00000 2.86108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38490E+00 :EFG002: EFG = -3.07294 *10**21 V / m**2 V20 TOT/SRF= -2.66125 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53647 0.00000 0.00000 1.53647 0.00000 0.00000 0.00000 1.53647 0.00000 0.00000 1.53647 0.00000 0.00000 0.00000 -3.07294 0.00000 0.00000 -3.07294 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 116.497 0.000 0.000 116.497 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.502 0.000 0.000 -186.502 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613587E-03 :DEN : DENSITY INTEGRALS = -5375.587562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597634 -3.1597634 -3.1597634 -3.1557759 -3.1450727 :EIG00006: -3.1450727 -3.1450727 -3.1413967 -3.1413967 -3.1400442 :EIG00011: -3.1400442 -3.1400442 -0.1815558 0.2045770 0.2045770 :EIG00016: 0.2045770 0.4031294 0.4031294 0.4031294 0.5096792 :EIG00021: 0.5096792 0.5096792 0.5372013 0.5569904 0.5569904 :EIG00026: 0.5735336 0.5735336 0.5735336 0.6173928 0.6173928 :EIG00031: 0.6173928 0.7211183 0.7211183 0.7211183 0.7314698 :EIG00036: 0.7314698 0.7855012 0.7855012 0.7855012 0.9736082 :EIG00041: 0.9736082 0.9736082 1.0151344 1.0151344 1.0598898 :EIG00046: 1.0598898 1.0598898 1.1730022 1.2531052 1.2531052 :EIG00051: 1.2531052 1.3936888 1.3936888 1.3936888 1.4904537 :EIG00056: 1.5382040 1.5426333 1.5426333 1.5426333 1.8747258 :EIG00061: 1.8747258 2.0495162 2.0495162 2.0495162 2.1078011 :EIG00066: 2.1495450 2.1495450 2.2018741 2.2018741 2.2018741 :EIG00071: 2.3174190 2.3174190 2.3174190 2.4748042 2.4748042 :EIG00076: 2.4748042 2.5106677 2.5106677 2.5434578 2.5434578 :EIG00081: 2.5434578 2.7227819 2.7227819 2.7227819 2.7764150 :EIG00086: 2.8885735 2.8885735 2.8885735 2.9033291 2.9310213 :EIG00091: 2.9310213 2.9310213 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568809 0.599314 2.00000000 :BAN00027: 27 0.571422 0.624255 2.00000000 :BAN00028: 28 0.572306 0.625224 2.00000000 :BAN00029: 29 0.600566 0.683069 2.00000000 :BAN00030: 30 0.613596 0.684076 2.00000000 :BAN00031: 31 0.617393 0.688780 2.00000000 :BAN00032: 32 0.653499 0.721118 2.00000000 :BAN00033: 33 0.670572 0.721118 2.00000000 :BAN00034: 34 0.671144 0.730032 2.00000000 :BAN00035: 35 0.692134 0.737057 2.00000000 :BAN00036: 36 0.692513 0.739777 2.00000000 :BAN00037: 37 0.747113 0.786256 0.00000000 :BAN00038: 38 0.752227 0.787700 0.00000000 :BAN00039: 39 0.776706 0.882984 0.00000000 :BAN00040: 40 0.777255 0.973608 0.00000000 :BAN00041: 41 0.898820 1.152140 0.00000000 Energy to separate low and high energystates: -0.23156 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73978 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1718 0.0240 2.1532 4.2915 0.0000 1.4241 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1717 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.702911 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9165 0.4309 0.1573 0.5672 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233544 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.364017779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.245354072 = 26.2871642066 sum_i Sigma_oo(i)*n(i)/2= 81.7126559705 *n/2= 81.8329160065 :EORB -1.05472384735 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.918 0.000 0.000 -104.918 :1S 001: 1S -513.047071716 Ry :2S 001: 2S -58.979599526 Ry :2PP001: 2P* -50.681128576 Ry :2P 001: 2P -49.763760657 Ry :3S 001: 3S -5.640681217 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.397 0.000 0.000 178.397 :1S 002: 1S -130.049921550 Ry :2S 002: 2S -9.057668655 Ry :2PP002: 2P* -5.858729389 Ry :2P 002: 2P -5.811239679 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250068 0.000000 14883.084216 14889.334284 :RTO002: 2 7.324983 0.000000 1886.295390 1893.620373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9893701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0001816 for atom 1 spin 1) 0.0001529 :BIG check (qbig,qrms,qtot) 0.605D-04 0.110D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63672 DISTAN 0.0000446 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000297 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.5494 Expected 0.2479 Next 0.2802 All 0.5609 :INFO : Bounds 0.906D-01 0.200D+00 0.357D+00 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.549 PRED 0.248 NEXT 0.280 :INFO : DMIXM and Projections 0.906D-01 0.280D+00 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.646D-04 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.410D-03 |PRATT|= 0.229D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895853 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.579 0.000 0.000 11.579 partial forces :FOR002: 2.ATOM 8.105 0.000 0.000 -8.105 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.685 6.685 6.685 partial forces :FCA002: 2.ATOM -4.679 -4.679 -4.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.685138410 6.685138410 6.685138410 partial forces :FGL002: 2.ATOM -4.679423682 -4.679423682 -4.679423682 partial forces ------- FeSi.scf0 -------- --------- :ITE773:773. 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 = 2.86010 *10**21 V / m**2 V20 TOT/SRF= 2.47692 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 -1.43005 0.00000 0.00000 -1.43005 0.00000 0.00000 0.00000 -1.43005 0.00000 0.00000 -1.43005 0.00000 0.00000 0.00000 2.86010 0.00000 0.00000 2.86010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38490E+00 :EFG002: EFG = -3.07281 *10**21 V / m**2 V20 TOT/SRF= -2.66113 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53640 0.00000 0.00000 1.53640 0.00000 0.00000 0.00000 1.53640 0.00000 0.00000 1.53640 0.00000 0.00000 0.00000 -3.07281 0.00000 0.00000 -3.07281 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 116.428 0.000 0.000 116.428 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.492 0.000 0.000 -186.492 :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 0.3612706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3612706E-03 :DEN : DENSITY INTEGRALS = -5375.586525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597764 -3.1597764 -3.1597764 -3.1557889 -3.1450822 :EIG00006: -3.1450822 -3.1450822 -3.1414061 -3.1414061 -3.1400537 :EIG00011: -3.1400537 -3.1400537 -0.1815545 0.2045780 0.2045780 :EIG00016: 0.2045780 0.4031279 0.4031279 0.4031279 0.5096751 :EIG00021: 0.5096751 0.5096751 0.5371937 0.5569857 0.5569857 :EIG00026: 0.5735273 0.5735273 0.5735273 0.6173884 0.6173884 :EIG00031: 0.6173884 0.7211104 0.7211104 0.7211104 0.7314620 :EIG00036: 0.7314620 0.7854929 0.7854929 0.7854929 0.9736051 :EIG00041: 0.9736051 0.9736051 1.0151312 1.0151312 1.0598868 :EIG00046: 1.0598868 1.0598868 1.1730003 1.2531028 1.2531028 :EIG00051: 1.2531028 1.3936901 1.3936901 1.3936901 1.4904529 :EIG00056: 1.5382029 1.5426339 1.5426339 1.5426339 1.8747270 :EIG00061: 1.8747270 2.0495173 2.0495173 2.0495173 2.1078006 :EIG00066: 2.1495468 2.1495468 2.2018758 2.2018758 2.2018758 :EIG00071: 2.3174192 2.3174192 2.3174192 2.4748042 2.4748042 :EIG00076: 2.4748042 2.5106698 2.5106698 2.5434576 2.5434576 :EIG00081: 2.5434576 2.7227817 2.7227817 2.7227817 2.7764158 :EIG00086: 2.8885722 2.8885722 2.8885722 2.9033286 2.9310218 :EIG00091: 2.9310218 2.9310218 ******************************************************** :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 0.568803 0.599309 2.00000000 :BAN00027: 27 0.571416 0.624248 2.00000000 :BAN00028: 28 0.572300 0.625216 2.00000000 :BAN00029: 29 0.600561 0.683062 2.00000000 :BAN00030: 30 0.613593 0.684069 2.00000000 :BAN00031: 31 0.617388 0.688773 2.00000000 :BAN00032: 32 0.653491 0.721110 2.00000000 :BAN00033: 33 0.670565 0.721110 2.00000000 :BAN00034: 34 0.671136 0.730024 2.00000000 :BAN00035: 35 0.692125 0.737049 2.00000000 :BAN00036: 36 0.692505 0.739769 2.00000000 :BAN00037: 37 0.747105 0.786248 0.00000000 :BAN00038: 38 0.752219 0.787693 0.00000000 :BAN00039: 39 0.776698 0.882978 0.00000000 :BAN00040: 40 0.777247 0.973605 0.00000000 :BAN00041: 41 0.898814 1.152141 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1718 0.0240 2.1532 4.2915 0.0000 1.4241 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.702192 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5672 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233613 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.364483558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.245354072 = 26.2871642066 sum_i Sigma_oo(i)*n(i)/2= 81.7126559705 *n/2= 81.8329160065 :EORB -1.05472384735 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.843 0.000 0.000 -104.843 :1S 001: 1S -513.047093037 Ry :2S 001: 2S -58.979616289 Ry :2PP001: 2P* -50.681145992 Ry :2P 001: 2P -49.763778014 Ry :3S 001: 3S -5.640692191 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.393 0.000 0.000 178.393 :1S 002: 1S -130.049916796 Ry :2S 002: 2S -9.057662816 Ry :2PP002: 2P* -5.858723659 Ry :2P 002: 2P -5.811233947 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250069 0.000000 14883.084465 14889.334534 :RTO002: 2 7.324915 0.000000 1886.295389 1893.620305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895853 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000925 :DIS : CHARGE DISTANCE ( 0.0001260 for atom 1 spin 1) 0.0001092 :BIG check (qbig,qrms,qtot) 0.420D-04 0.781D-04 0.109D-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 6.63653 DISTAN 0.0000329 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000212 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.7259 Expected 0.2802 Next 0.1636 All 0.7160 :INFO : Bounds 0.127D+00 0.200D+00 0.611D+00 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 0.726 PRED 0.280 NEXT 0.164 :INFO : DMIXM and Projections 0.127D+00 0.164D+00 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.659D-04 ANGLE= 57.8 DEGREES :DIRB : |BROYD|= 0.465D-03 |PRATT|= 0.228D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.585 0.000 0.000 11.585 partial forces :FOR002: 2.ATOM 8.099 0.000 0.000 -8.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.689 6.689 6.689 partial forces :FCA002: 2.ATOM -4.676 -4.676 -4.676 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.688602512 6.688602512 6.688602512 partial forces :FGL002: 2.ATOM -4.675959581 -4.675959581 -4.675959581 partial forces ------- FeSi.scf0 -------- --------- :ITE774:774. 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 = 2.85624 *10**21 V / m**2 V20 TOT/SRF= 2.47358 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 -1.42812 0.00000 0.00000 -1.42812 0.00000 0.00000 0.00000 -1.42812 0.00000 0.00000 -1.42812 0.00000 0.00000 0.00000 2.85624 0.00000 0.00000 2.85624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07280 *10**21 V / m**2 V20 TOT/SRF= -2.66112 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53640 0.00000 0.00000 1.53640 0.00000 0.00000 0.00000 1.53640 0.00000 0.00000 1.53640 0.00000 0.00000 0.00000 -3.07280 0.00000 0.00000 -3.07280 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 116.175 0.000 0.000 116.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.463 0.000 0.000 -186.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611999E-03 :DEN : DENSITY INTEGRALS = -5375.585707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597841 -3.1597841 -3.1597841 -3.1557966 -3.1450895 :EIG00006: -3.1450895 -3.1450895 -3.1414135 -3.1414135 -3.1400611 :EIG00011: -3.1400611 -3.1400611 -0.1815537 0.2045782 0.2045782 :EIG00016: 0.2045782 0.4031282 0.4031282 0.4031282 0.5096728 :EIG00021: 0.5096728 0.5096728 0.5371899 0.5569830 0.5569830 :EIG00026: 0.5735235 0.5735235 0.5735235 0.6173847 0.6173847 :EIG00031: 0.6173847 0.7211051 0.7211051 0.7211051 0.7314559 :EIG00036: 0.7314559 0.7854875 0.7854875 0.7854875 0.9736022 :EIG00041: 0.9736022 0.9736022 1.0151286 1.0151286 1.0598839 :EIG00046: 1.0598839 1.0598839 1.1729995 1.2531018 1.2531018 :EIG00051: 1.2531018 1.3936907 1.3936907 1.3936907 1.4904541 :EIG00056: 1.5382022 1.5426332 1.5426332 1.5426332 1.8747278 :EIG00061: 1.8747278 2.0495174 2.0495174 2.0495174 2.1077978 :EIG00066: 2.1495474 2.1495474 2.2018771 2.2018771 2.2018771 :EIG00071: 2.3174193 2.3174193 2.3174194 2.4748049 2.4748049 :EIG00076: 2.4748049 2.5106708 2.5106708 2.5434575 2.5434575 :EIG00081: 2.5434575 2.7227818 2.7227818 2.7227818 2.7764153 :EIG00086: 2.8885713 2.8885713 2.8885713 2.9033300 2.9310213 :EIG00091: 2.9310213 2.9310213 ******************************************************** :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 0.568799 0.599305 2.00000000 :BAN00027: 27 0.571412 0.624243 2.00000000 :BAN00028: 28 0.572296 0.625212 2.00000000 :BAN00029: 29 0.600557 0.683057 2.00000000 :BAN00030: 30 0.613589 0.684064 2.00000000 :BAN00031: 31 0.617385 0.688767 2.00000000 :BAN00032: 32 0.653486 0.721105 2.00000000 :BAN00033: 33 0.670560 0.721105 2.00000000 :BAN00034: 34 0.671132 0.730018 2.00000000 :BAN00035: 35 0.692119 0.737044 2.00000000 :BAN00036: 36 0.692499 0.739764 2.00000000 :BAN00037: 37 0.747099 0.786244 0.00000000 :BAN00038: 38 0.752213 0.787689 0.00000000 :BAN00039: 39 0.776693 0.882975 0.00000000 :BAN00040: 40 0.777241 0.973602 0.00000000 :BAN00041: 41 0.898810 1.152142 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73976 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1719 0.0240 2.1532 4.2915 0.0000 1.4241 2.5927 2.1550 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2242 0.4663 0.3722 6.1718 0.6273 0.0240 0.5268 :VZZ001: EFG INSIDE SPHERE 1 = 2.702129 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5672 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.233544 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.364796067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.245354072 = 26.2871642066 sum_i Sigma_oo(i)*n(i)/2= 81.7126559705 *n/2= 81.8329160065 :EORB -1.05472384735 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.705 0.000 0.000 -104.705 :1S 001: 1S -513.047114028 Ry :2S 001: 2S -58.979633569 Ry :2PP001: 2P* -50.681163945 Ry :2P 001: 2P -49.763795906 Ry :3S 001: 3S -5.640700113 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.367 0.000 0.000 178.367 :1S 002: 1S -130.049905087 Ry :2S 002: 2S -9.057657168 Ry :2PP002: 2P* -5.858717613 Ry :2P 002: 2P -5.811227919 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250056 0.000000 14883.084775 14889.334831 :RTO002: 2 7.324879 0.000000 1886.295348 1893.620227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6720551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0000938 for atom 1 spin 1) 0.0000831 :BIG check (qbig,qrms,qtot) 0.313D-04 0.592D-04 0.831D-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 6.63634 DISTAN 0.0000264 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000144 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.7432 Expected 0.1636 Next 0.1937 All 0.6890 :INFO : Bounds 0.184D+00 0.200D+00 0.516D+00 0.184D+00 :DIRM : MEMORY 8/8 RESCALE 3.540 RED 0.743 PRED 0.164 NEXT 0.194 :INFO : DMIXM and Projections 0.184D+00 0.194D+00 :DIRP : |BROYD|= 0.391D-04 |PRATT|= 0.752D-04 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.671D-04 |PRATT|= 0.228D-03 ANGLE= 88.0 DEGREES MSEC1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.470 0.000 0.000 11.470 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 6.622 6.622 6.622 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 6.622207234 6.622207234 6.622207234 partial forces :FGL002: 2.ATOM -4.674227530 -4.674227530 -4.674227530 partial forces ------- FeSi.scf0 -------- --------- :ITE775:775. 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 = 2.85543 *10**21 V / m**2 V20 TOT/SRF= 2.47287 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 -1.42772 0.00000 0.00000 -1.42772 0.00000 0.00000 0.00000 -1.42772 0.00000 0.00000 -1.42772 0.00000 0.00000 0.00000 2.85543 0.00000 0.00000 2.85543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07282 *10**21 V / m**2 V20 TOT/SRF= -2.66114 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53641 0.00000 0.00000 1.53641 0.00000 0.00000 0.00000 1.53641 0.00000 0.00000 1.53641 0.00000 0.00000 0.00000 -3.07282 0.00000 0.00000 -3.07282 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 116.146 0.000 0.000 116.146 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.460 0.000 0.000 -186.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611965E-03 :DEN : DENSITY INTEGRALS = -5375.585826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96540 -0.82483 v5,v5c,v5x 0.14057 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597838 -3.1597838 -3.1597838 -3.1557964 -3.1450887 :EIG00006: -3.1450887 -3.1450887 -3.1414127 -3.1414127 -3.1400603 :EIG00011: -3.1400603 -3.1400603 -0.1815538 0.2045781 0.2045781 :EIG00016: 0.2045781 0.4031287 0.4031287 0.4031287 0.5096731 :EIG00021: 0.5096731 0.5096731 0.5371904 0.5569833 0.5569833 :EIG00026: 0.5735243 0.5735243 0.5735243 0.6173849 0.6173849 :EIG00031: 0.6173849 0.7211056 0.7211056 0.7211056 0.7314567 :EIG00036: 0.7314567 0.7854877 0.7854877 0.7854877 0.9736020 :EIG00041: 0.9736020 0.9736020 1.0151286 1.0151286 1.0598840 :EIG00046: 1.0598840 1.0598840 1.1729998 1.2531023 1.2531023 :EIG00051: 1.2531023 1.3936906 1.3936906 1.3936906 1.4904546 :EIG00056: 1.5382023 1.5426330 1.5426330 1.5426330 1.8747278 :EIG00061: 1.8747278 2.0495172 2.0495172 2.0495172 2.1077970 :EIG00066: 2.1495471 2.1495471 2.2018772 2.2018772 2.2018772 :EIG00071: 2.3174194 2.3174194 2.3174194 2.4748051 2.4748051 :EIG00076: 2.4748051 2.5106706 2.5106706 2.5434576 2.5434576 :EIG00081: 2.5434576 2.7227819 2.7227819 2.7227819 2.7764150 :EIG00086: 2.8885714 2.8885714 2.8885714 2.9033306 2.9310210 :EIG00091: 2.9310210 2.9310210 ******************************************************** :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 0.568799 0.599306 2.00000000 :BAN00027: 27 0.571412 0.624244 2.00000000 :BAN00028: 28 0.572296 0.625212 2.00000000 :BAN00029: 29 0.600558 0.683057 2.00000000 :BAN00030: 30 0.613589 0.684065 2.00000000 :BAN00031: 31 0.617385 0.688768 2.00000000 :BAN00032: 32 0.653486 0.721106 2.00000000 :BAN00033: 33 0.670561 0.721106 2.00000000 :BAN00034: 34 0.671132 0.730019 2.00000000 :BAN00035: 35 0.692120 0.737044 2.00000000 :BAN00036: 36 0.692500 0.739764 2.00000000 :BAN00037: 37 0.747099 0.786244 0.00000000 :BAN00038: 38 0.752213 0.787689 0.00000000 :BAN00039: 39 0.776693 0.882975 0.00000000 :BAN00040: 40 0.777242 0.973602 0.00000000 :BAN00041: 41 0.898810 1.152142 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73976 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4237 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3721 6.1719 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.680757 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1506 0.0004 -3.1496 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232669 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362817618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.241653101 = 26.2867303376 sum_i Sigma_oo(i)*n(i)/2= 81.7098904878 *n/2= 81.8342128968 :EORB -1.05619319158 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.706 0.000 0.000 -104.706 :1S 001: 1S -513.047111697 Ry :2S 001: 2S -58.979632948 Ry :2PP001: 2P* -50.681163147 Ry :2P 001: 2P -49.763795124 Ry :3S 001: 3S -5.640699539 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.363 0.000 0.000 178.363 :1S 002: 1S -130.049902025 Ry :2S 002: 2S -9.057656828 Ry :2PP002: 2P* -5.858717081 Ry :2P 002: 2P -5.811227395 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250204 0.000000 14883.084800 14889.335004 :RTO002: 2 7.325429 0.000000 1886.295329 1893.620758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000825 :DIS : CHARGE DISTANCE ( 0.0003173 for atom 1 spin 1) 0.0001999 :BIG check (qbig,qrms,qtot) 0.106D-03 0.164D-03 0.200D-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 6.63634 DISTAN 0.0000933 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000577 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 3.7766 Expected 0.1937 Next 0.0300 All 3.9596 :INFO : Bounds 0.918D-01 0.200D+00 0.333D+01 0.918D-01 :DIRM : MEMORY 8/8 RESCALE 3.490 RED 3.777 PRED 0.194 NEXT 0.030 :INFO : DMIXM and Projections 0.918D-01 0.300D-01 :DIRP : |BROYD|= 0.301D-03 |PRATT|= 0.131D-03 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.965D-03 |PRATT|= 0.451D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.440 0.000 0.000 11.440 partial forces :FOR002: 2.ATOM 8.097 0.000 0.000 -8.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.605 6.605 6.605 partial forces :FCA002: 2.ATOM -4.675 -4.675 -4.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.604886727 6.604886727 6.604886727 partial forces :FGL002: 2.ATOM -4.674804880 -4.674804880 -4.674804880 partial forces ------- FeSi.scf0 -------- --------- :ITE776:776. 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 = 2.85321 *10**21 V / m**2 V20 TOT/SRF= 2.47095 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 -1.42661 0.00000 0.00000 -1.42661 0.00000 0.00000 0.00000 -1.42661 0.00000 0.00000 -1.42661 0.00000 0.00000 0.00000 2.85321 0.00000 0.00000 2.85321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07261 *10**21 V / m**2 V20 TOT/SRF= -2.66096 0.05499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53631 0.00000 0.00000 1.53631 0.00000 0.00000 0.00000 1.53631 0.00000 0.00000 1.53631 0.00000 0.00000 0.00000 -3.07261 0.00000 0.00000 -3.07261 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 116.054 0.000 0.000 116.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.432 0.000 0.000 -186.432 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611691E-03 :DEN : DENSITY INTEGRALS = -5375.588053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82483 v5,v5c,v5x 0.14057 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597729 -3.1597729 -3.1597729 -3.1557854 -3.1450801 :EIG00006: -3.1450801 -3.1450801 -3.1414041 -3.1414041 -3.1400517 :EIG00011: -3.1400517 -3.1400517 -0.1815520 0.2045813 0.2045813 :EIG00016: 0.2045813 0.4031294 0.4031294 0.4031294 0.5096768 :EIG00021: 0.5096768 0.5096768 0.5371940 0.5569878 0.5569878 :EIG00026: 0.5735279 0.5735279 0.5735279 0.6173884 0.6173884 :EIG00031: 0.6173884 0.7211116 0.7211116 0.7211116 0.7314626 :EIG00036: 0.7314626 0.7854958 0.7854958 0.7854958 0.9736093 :EIG00041: 0.9736093 0.9736093 1.0151351 1.0151351 1.0598890 :EIG00046: 1.0598890 1.0598890 1.1730021 1.2531034 1.2531034 :EIG00051: 1.2531034 1.3936929 1.3936929 1.3936929 1.4904574 :EIG00056: 1.5382028 1.5426379 1.5426379 1.5426379 1.8747300 :EIG00061: 1.8747300 2.0495211 2.0495211 2.0495211 2.1077991 :EIG00066: 2.1495503 2.1495503 2.2018804 2.2018804 2.2018804 :EIG00071: 2.3174214 2.3174214 2.3174214 2.4748059 2.4748059 :EIG00076: 2.4748059 2.5106741 2.5106741 2.5434590 2.5434590 :EIG00081: 2.5434590 2.7227846 2.7227846 2.7227846 2.7764165 :EIG00086: 2.8885733 2.8885733 2.8885733 2.9033319 2.9310245 :EIG00091: 2.9310245 2.9310245 ******************************************************** :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 0.568804 0.599309 2.00000000 :BAN00027: 27 0.571416 0.624249 2.00000000 :BAN00028: 28 0.572300 0.625218 2.00000000 :BAN00029: 29 0.600562 0.683063 2.00000000 :BAN00030: 30 0.613593 0.684070 2.00000000 :BAN00031: 31 0.617388 0.688773 2.00000000 :BAN00032: 32 0.653492 0.721112 2.00000000 :BAN00033: 33 0.670566 0.721112 2.00000000 :BAN00034: 34 0.671137 0.730025 2.00000000 :BAN00035: 35 0.692126 0.737050 2.00000000 :BAN00036: 36 0.692505 0.739771 2.00000000 :BAN00037: 37 0.747107 0.786251 0.00000000 :BAN00038: 38 0.752221 0.787696 0.00000000 :BAN00039: 39 0.776701 0.882981 0.00000000 :BAN00040: 40 0.777249 0.973609 0.00000000 :BAN00041: 41 0.898817 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81545 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4237 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 -3.1478 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3721 6.1719 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.681519 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232793 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362408033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.241653101 = 26.2867303376 sum_i Sigma_oo(i)*n(i)/2= 81.7098904878 *n/2= 81.8342128968 :EORB -1.05619319158 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.572 0.000 0.000 -104.572 :1S 001: 1S -513.047084156 Ry :2S 001: 2S -58.979606826 Ry :2PP001: 2P* -50.681136574 Ry :2P 001: 2P -49.763768596 Ry :3S 001: 3S -5.640689119 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.325 0.000 0.000 178.325 :1S 002: 1S -130.049881826 Ry :2S 002: 2S -9.057640957 Ry :2PP002: 2P* -5.858700950 Ry :2P 002: 2P -5.811211284 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250262 0.000000 14883.084636 14889.334898 :RTO002: 2 7.325400 0.000000 1886.295259 1893.620659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000635 :DIS : CHARGE DISTANCE ( 0.0002368 for atom 1 spin 1) 0.0001501 :BIG check (qbig,qrms,qtot) 0.789D-04 0.123D-03 0.150D-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 6.63607 DISTAN 0.0000701 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000432 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7503 Expected 0.0300 Next 0.0391 All 0.7496 :INFO : Bounds 0.122D+00 0.200D+00 0.256D+01 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 3.443 RED 0.750 PRED 0.030 NEXT 0.039 :INFO : DMIXM and Projections 0.122D+00 0.391D-01 :DIRP : |BROYD|= 0.394D-04 |PRATT|= 0.129D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.450D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6944011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.482 0.000 0.000 11.482 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 6.629 6.629 6.629 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 6.629135437 6.629135437 6.629135437 partial forces :FGL002: 2.ATOM -4.680578383 -4.680578383 -4.680578383 partial forces ------- FeSi.scf0 -------- --------- :ITE777:777. 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 = 2.85268 *10**21 V / m**2 V20 TOT/SRF= 2.47049 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 -1.42634 0.00000 0.00000 -1.42634 0.00000 0.00000 0.00000 -1.42634 0.00000 0.00000 -1.42634 0.00000 0.00000 0.00000 2.85268 0.00000 0.00000 2.85268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38491E+00 :EFG002: EFG = -3.07261 *10**21 V / m**2 V20 TOT/SRF= -2.66096 0.05500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53631 0.00000 0.00000 1.53631 0.00000 0.00000 0.00000 1.53631 0.00000 0.00000 1.53631 0.00000 0.00000 0.00000 -3.07261 0.00000 0.00000 -3.07261 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 116.013 0.000 0.000 116.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.428 0.000 0.000 -186.428 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611722E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611722E-03 :DEN : DENSITY INTEGRALS = -5375.588440 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14057 0.96539 -0.82483 v5,v5c,v5x 0.14057 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597699 -3.1597699 -3.1597699 -3.1557824 -3.1450787 :EIG00006: -3.1450787 -3.1450787 -3.1414027 -3.1414027 -3.1400502 :EIG00011: -3.1400502 -3.1400502 -0.1815517 0.2045817 0.2045817 :EIG00016: 0.2045817 0.4031298 0.4031298 0.4031298 0.5096777 :EIG00021: 0.5096777 0.5096777 0.5371953 0.5569888 0.5569888 :EIG00026: 0.5735287 0.5735287 0.5735287 0.6173890 0.6173890 :EIG00031: 0.6173890 0.7211129 0.7211129 0.7211129 0.7314636 :EIG00036: 0.7314636 0.7854976 0.7854976 0.7854976 0.9736107 :EIG00041: 0.9736107 0.9736107 1.0151362 1.0151362 1.0598897 :EIG00046: 1.0598897 1.0598897 1.1730027 1.2531038 1.2531038 :EIG00051: 1.2531038 1.3936932 1.3936932 1.3936932 1.4904582 :EIG00056: 1.5382030 1.5426385 1.5426385 1.5426385 1.8747303 :EIG00061: 1.8747303 2.0495217 2.0495217 2.0495217 2.1077994 :EIG00066: 2.1495507 2.1495507 2.2018810 2.2018810 2.2018810 :EIG00071: 2.3174217 2.3174217 2.3174217 2.4748061 2.4748061 :EIG00076: 2.4748061 2.5106745 2.5106745 2.5434592 2.5434592 :EIG00081: 2.5434592 2.7227851 2.7227851 2.7227851 2.7764165 :EIG00086: 2.8885737 2.8885737 2.8885737 2.9033324 2.9310250 :EIG00091: 2.9310250 2.9310250 ******************************************************** :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 0.568804 0.599310 2.00000000 :BAN00027: 27 0.571417 0.624250 2.00000000 :BAN00028: 28 0.572301 0.625219 2.00000000 :BAN00029: 29 0.600563 0.683064 2.00000000 :BAN00030: 30 0.613594 0.684071 2.00000000 :BAN00031: 31 0.617389 0.688775 2.00000000 :BAN00032: 32 0.653493 0.721113 2.00000000 :BAN00033: 33 0.670567 0.721113 2.00000000 :BAN00034: 34 0.671139 0.730025 2.00000000 :BAN00035: 35 0.692127 0.737052 2.00000000 :BAN00036: 36 0.692507 0.739773 2.00000000 :BAN00037: 37 0.747109 0.786252 0.00000000 :BAN00038: 38 0.752223 0.787697 0.00000000 :BAN00039: 39 0.776702 0.882983 0.00000000 :BAN00040: 40 0.777250 0.973611 0.00000000 :BAN00041: 41 0.898819 1.152146 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73977 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81545 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4447 6.1720 0.0240 2.1532 4.2915 0.0000 1.4237 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 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3721 6.1719 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.681879 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.232800 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362320985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.241653101 = 26.2867303376 sum_i Sigma_oo(i)*n(i)/2= 81.7098904878 *n/2= 81.8342128968 :EORB -1.05619319158 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.539 0.000 0.000 -104.539 :1S 001: 1S -513.047079605 Ry :2S 001: 2S -58.979602572 Ry :2PP001: 2P* -50.681132249 Ry :2P 001: 2P -49.763764278 Ry :3S 001: 3S -5.640687012 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.319 0.000 0.000 178.319 :1S 002: 1S -130.049878070 Ry :2S 002: 2S -9.057638527 Ry :2PP002: 2P* -5.858698432 Ry :2P 002: 2P -5.811208771 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250270 0.000000 14883.084595 14889.334865 :RTO002: 2 7.325400 0.000000 1886.295246 1893.620645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6714850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6944009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000621 :DIS : CHARGE DISTANCE ( 0.0002239 for atom 1 spin 1) 0.0001430 :BIG check (qbig,qrms,qtot) 0.746D-04 0.116D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.63604 DISTAN 0.0000673 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000409 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9532 Expected 0.0391 Next 0.0720 All 0.9480 :INFO : Bounds 0.129D+00 0.200D+00 0.139D+01 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 0.953 PRED 0.039 NEXT 0.072 :INFO : DMIXM and Projections 0.129D+00 0.720D-01 :DIRP : |BROYD|= 0.883D-03 |PRATT|= 0.129D-03 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.450D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369059 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.474 0.000 0.000 11.474 partial forces :FOR002: 2.ATOM 8.109 0.000 0.000 -8.109 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.625 6.625 6.625 partial forces :FCA002: 2.ATOM -4.682 -4.682 -4.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.624516635 6.624516635 6.624516635 partial forces :FGL002: 2.ATOM -4.681733083 -4.681733083 -4.681733083 partial forces ------- FeSi.scf0 -------- --------- :ITE778:778. 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 = 2.84243 *10**21 V / m**2 V20 TOT/SRF= 2.46161 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42121 0.00000 0.00000 -1.42121 0.00000 0.00000 0.00000 -1.42121 0.00000 0.00000 -1.42121 0.00000 0.00000 0.00000 2.84243 0.00000 0.00000 2.84243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38492E+00 :EFG002: EFG = -3.07215 *10**21 V / m**2 V20 TOT/SRF= -2.66056 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 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 1.53607 0.00000 0.00000 1.53607 0.00000 0.00000 0.00000 -3.07215 0.00000 0.00000 -3.07215 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 115.367 0.000 0.000 115.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.340 0.000 0.000 -186.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611429E-03 :DEN : DENSITY INTEGRALS = -5375.595112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597259 -3.1597259 -3.1597259 -3.1557379 -3.1450567 :EIG00006: -3.1450567 -3.1450567 -3.1413806 -3.1413806 -3.1400279 :EIG00011: -3.1400279 -3.1400279 -0.1815457 0.2045918 0.2045918 :EIG00016: 0.2045918 0.4031336 0.4031336 0.4031336 0.5096919 :EIG00021: 0.5096919 0.5096919 0.5372118 0.5570046 0.5570046 :EIG00026: 0.5735389 0.5735389 0.5735389 0.6173972 0.6173972 :EIG00031: 0.6173972 0.7211324 0.7211324 0.7211324 0.7314776 :EIG00036: 0.7314776 0.7855257 0.7855257 0.7855257 0.9736353 :EIG00041: 0.9736353 0.9736353 1.0151564 1.0151564 1.0599024 :EIG00046: 1.0599024 1.0599024 1.1730112 1.2531083 1.2531083 :EIG00051: 1.2531083 1.3937005 1.3937005 1.3937005 1.4904705 :EIG00056: 1.5382054 1.5426523 1.5426523 1.5426523 1.8747368 :EIG00061: 1.8747368 2.0495338 2.0495338 2.0495338 2.1078056 :EIG00066: 2.1495604 2.1495604 2.2018919 2.2018919 2.2018919 :EIG00071: 2.3174277 2.3174277 2.3174278 2.4748091 2.4748091 :EIG00076: 2.4748091 2.5106853 2.5106853 2.5434631 2.5434631 :EIG00081: 2.5434631 2.7227936 2.7227936 2.7227936 2.7764197 :EIG00086: 2.8885798 2.8885798 2.8885798 2.9033395 2.9310356 :EIG00091: 2.9310356 2.9310356 ******************************************************** :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 0.568818 0.599319 2.00000000 :BAN00027: 27 0.571430 0.624268 2.00000000 :BAN00028: 28 0.572314 0.625237 2.00000000 :BAN00029: 29 0.600576 0.683077 2.00000000 :BAN00030: 30 0.613604 0.684083 2.00000000 :BAN00031: 31 0.617397 0.688791 2.00000000 :BAN00032: 32 0.653513 0.721132 2.00000000 :BAN00033: 33 0.670585 0.721132 2.00000000 :BAN00034: 34 0.671156 0.730040 2.00000000 :BAN00035: 35 0.692149 0.737069 2.00000000 :BAN00036: 36 0.692526 0.739795 2.00000000 :BAN00037: 37 0.747135 0.786275 0.00000000 :BAN00038: 38 0.752248 0.787720 0.00000000 :BAN00039: 39 0.776725 0.883004 0.00000000 :BAN00040: 40 0.777273 0.973635 0.00000000 :BAN00041: 41 0.898841 1.152160 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73980 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4237 2.5924 2.1559 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3721 6.1718 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.687175 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233145 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.361019640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.241653101 = 26.2867303376 sum_i Sigma_oo(i)*n(i)/2= 81.7098904878 *n/2= 81.8342128968 :EORB -1.05619319158 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.913 0.000 0.000 -103.913 :1S 001: 1S -513.047006606 Ry :2S 001: 2S -58.979529041 Ry :2PP001: 2P* -50.681058048 Ry :2P 001: 2P -49.763690152 Ry :3S 001: 3S -5.640654527 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.196 0.000 0.000 178.196 :1S 002: 1S -130.049811095 Ry :2S 002: 2S -9.057587955 Ry :2PP002: 2P* -5.858646849 Ry :2P 002: 2P -5.811157258 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250447 0.000000 14883.084011 14889.334459 :RTO002: 2 7.325321 0.000000 1886.295048 1893.620368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369059 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000212 for atom 1 spin 1) 0.0000138 :BIG check (qbig,qrms,qtot) 0.707D-05 0.111D-04 0.138D-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 6.63532 DISTAN 0.0000063 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000048 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.1066 Expected 0.0720 Next 0.3884 All 0.1159 :INFO : Bounds 0.258D+00 0.200D+00 0.257D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.430 RED 0.107 PRED 0.072 NEXT 0.388 :INFO : DMIXM and Projections 0.200D+00 0.388D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.190D-04 ANGLE= 91.5 DEGREES :DIRB : |BROYD|= 0.367D-03 |PRATT|= 0.808D-04 ANGLE= 126.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.454 0.000 0.000 11.454 partial forces :FOR002: 2.ATOM 8.144 0.000 0.000 -8.144 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.613 6.613 6.613 partial forces :FCA002: 2.ATOM -4.702 -4.702 -4.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.612969630 6.612969630 6.612969630 partial forces :FGL002: 2.ATOM -4.701940341 -4.701940341 -4.701940341 partial forces ------- FeSi.scf0 -------- --------- :ITE779:779. 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 = 2.84047 *10**21 V / m**2 V20 TOT/SRF= 2.45992 0.10899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42024 0.00000 0.00000 -1.42024 0.00000 0.00000 0.00000 -1.42024 0.00000 0.00000 -1.42024 0.00000 0.00000 0.00000 2.84047 0.00000 0.00000 2.84047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38492E+00 :EFG002: EFG = -3.07202 *10**21 V / m**2 V20 TOT/SRF= -2.66045 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 1.53601 0.00000 0.00000 1.53601 0.00000 0.00000 0.00000 1.53601 0.00000 0.00000 1.53601 0.00000 0.00000 0.00000 -3.07202 0.00000 0.00000 -3.07202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.242 0.000 0.000 115.242 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.334 0.000 0.000 -186.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611626E-03 :DEN : DENSITY INTEGRALS = -5375.595957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14056 0.96538 -0.82483 v5,v5c,v5x 0.14056 0.96538 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597162 -3.1597162 -3.1597162 -3.1557281 -3.1450536 :EIG00006: -3.1450536 -3.1450536 -3.1413774 -3.1413774 -3.1400246 :EIG00011: -3.1400246 -3.1400246 -0.1815450 0.2045931 0.2045931 :EIG00016: 0.2045931 0.4031343 0.4031343 0.4031343 0.5096947 :EIG00021: 0.5096947 0.5096947 0.5372160 0.5570076 0.5570076 :EIG00026: 0.5735407 0.5735407 0.5735407 0.6173984 0.6173984 :EIG00031: 0.6173984 0.7211362 0.7211362 0.7211362 0.7314796 :EIG00036: 0.7314796 0.7855311 0.7855311 0.7855311 0.9736397 :EIG00041: 0.9736397 0.9736397 1.0151596 1.0151596 1.0599041 :EIG00046: 1.0599041 1.0599041 1.1730128 1.2531094 1.2531094 :EIG00051: 1.2531094 1.3937014 1.3937014 1.3937014 1.4904725 :EIG00056: 1.5382061 1.5426542 1.5426542 1.5426542 1.8747375 :EIG00061: 1.8747375 2.0495354 2.0495354 2.0495354 2.1078073 :EIG00066: 2.1495617 2.1495617 2.2018932 2.2018932 2.2018932 :EIG00071: 2.3174286 2.3174286 2.3174286 2.4748095 2.4748095 :EIG00076: 2.4748095 2.5106865 2.5106865 2.5434636 2.5434636 :EIG00081: 2.5434636 2.7227948 2.7227948 2.7227948 2.7764203 :EIG00086: 2.8885809 2.8885809 2.8885809 2.9033406 2.9310372 :EIG00091: 2.9310372 2.9310372 ******************************************************** :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 0.568820 0.599320 2.00000000 :BAN00027: 27 0.571432 0.624272 2.00000000 :BAN00028: 28 0.572317 0.625241 2.00000000 :BAN00029: 29 0.600578 0.683079 2.00000000 :BAN00030: 30 0.613606 0.684085 2.00000000 :BAN00031: 31 0.617398 0.688794 2.00000000 :BAN00032: 32 0.653517 0.721136 2.00000000 :BAN00033: 33 0.670588 0.721136 2.00000000 :BAN00034: 34 0.671159 0.730042 2.00000000 :BAN00035: 35 0.692154 0.737072 2.00000000 :BAN00036: 36 0.692529 0.739799 2.00000000 :BAN00037: 37 0.747140 0.786280 0.00000000 :BAN00038: 38 0.752253 0.787724 0.00000000 :BAN00039: 39 0.776729 0.883007 0.00000000 :BAN00040: 40 0.777278 0.973640 0.00000000 :BAN00041: 41 0.898844 1.152162 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73980 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4236 2.5924 2.1558 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3721 6.1718 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.688648 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233206 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.360781870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.241653101 = 26.2867303376 sum_i Sigma_oo(i)*n(i)/2= 81.7098904878 *n/2= 81.8342128968 :EORB -1.05619319158 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.794 0.000 0.000 -103.794 :1S 001: 1S -513.046999419 Ry :2S 001: 2S -58.979518889 Ry :2PP001: 2P* -50.681048159 Ry :2P 001: 2P -49.763680241 Ry :3S 001: 3S -5.640648668 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.183 0.000 0.000 178.183 :1S 002: 1S -130.049807029 Ry :2S 002: 2S -9.057583042 Ry :2PP002: 2P* -5.858642020 Ry :2P 002: 2P -5.811152429 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250471 0.000000 14883.083866 14889.334337 :RTO002: 2 7.325318 0.000000 1886.295063 1893.620381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000599 for atom 1 spin 1) 0.0000327 :BIG check (qbig,qrms,qtot) 0.200D-04 0.301D-04 0.327D-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 6.63528 DISTAN 0.0000125 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 2.0971 Expected 0.3884 Next 0.0715 All 2.2007 :INFO : Bounds 0.100D+00 0.200D+00 0.140D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.480 RED 2.097 PRED 0.388 NEXT 0.072 :INFO : DMIXM and Projections 0.100D+00 0.715D-01 :DIRP : |BROYD|= 0.263D-04 |PRATT|= 0.190D-04 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.922D-04 |PRATT|= 0.889D-04 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.448 0.000 0.000 11.448 partial forces :FOR002: 2.ATOM 8.151 0.000 0.000 -8.151 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.610 6.610 6.610 partial forces :FCA002: 2.ATOM -4.706 -4.706 -4.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.609505529 6.609505529 6.609505529 partial forces :FGL002: 2.ATOM -4.705981793 -4.705981793 -4.705981793 partial forces ------- FeSi.scf0 -------- --------- :ITE780:780. 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 = 2.83974 *10**21 V / m**2 V20 TOT/SRF= 2.45928 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 -1.41987 0.00000 0.00000 -1.41987 0.00000 0.00000 0.00000 -1.41987 0.00000 0.00000 -1.41987 0.00000 0.00000 0.00000 2.83974 0.00000 0.00000 2.83974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38492E+00 :EFG002: EFG = -3.07191 *10**21 V / m**2 V20 TOT/SRF= -2.66035 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 1.53596 0.00000 0.00000 1.53596 0.00000 0.00000 0.00000 1.53596 0.00000 0.00000 1.53596 0.00000 0.00000 0.00000 -3.07191 0.00000 0.00000 -3.07191 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 115.238 0.000 0.000 115.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.336 0.000 0.000 -186.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3611520E-03 :DEN : DENSITY INTEGRALS = -5375.595670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERY:v0,v0c,v0x -0.84020 0.00000 -0.84020 v5,v5c,v5x -0.84020 0.00000 -0.84020 :VZERX:v0,v0c,v0x 0.14056 0.96539 -0.82483 v5,v5c,v5x 0.14056 0.96539 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597178 -3.1597178 -3.1597178 -3.1557297 -3.1450541 :EIG00006: -3.1450541 -3.1450541 -3.1413779 -3.1413779 -3.1400252 :EIG00011: -3.1400252 -3.1400252 -0.1815450 0.2045930 0.2045930 :EIG00016: 0.2045930 0.4031342 0.4031342 0.4031342 0.5096942 :EIG00021: 0.5096942 0.5096942 0.5372154 0.5570071 0.5570071 :EIG00026: 0.5735405 0.5735405 0.5735405 0.6173983 0.6173983 :EIG00031: 0.6173983 0.7211356 0.7211356 0.7211356 0.7314794 :EIG00036: 0.7314794 0.7855302 0.7855302 0.7855302 0.9736391 :EIG00041: 0.9736391 0.9736391 1.0151591 1.0151591 1.0599039 :EIG00046: 1.0599039 1.0599039 1.1730127 1.2531093 1.2531093 :EIG00051: 1.2531093 1.3937013 1.3937013 1.3937013 1.4904721 :EIG00056: 1.5382062 1.5426541 1.5426541 1.5426541 1.8747375 :EIG00061: 1.8747375 2.0495353 2.0495353 2.0495353 2.1078072 :EIG00066: 2.1495615 2.1495615 2.2018930 2.2018930 2.2018930 :EIG00071: 2.3174286 2.3174286 2.3174286 2.4748096 2.4748096 :EIG00076: 2.4748096 2.5106865 2.5106865 2.5434637 2.5434637 :EIG00081: 2.5434637 2.7227948 2.7227948 2.7227948 2.7764207 :EIG00086: 2.8885808 2.8885808 2.8885808 2.9033403 2.9310371 :EIG00091: 2.9310371 2.9310371 ******************************************************** :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 0.568820 0.599320 2.00000000 :BAN00027: 27 0.571432 0.624271 2.00000000 :BAN00028: 28 0.572316 0.625240 2.00000000 :BAN00029: 29 0.600578 0.683079 2.00000000 :BAN00030: 30 0.613606 0.684085 2.00000000 :BAN00031: 31 0.617398 0.688794 2.00000000 :BAN00032: 32 0.653517 0.721136 2.00000000 :BAN00033: 33 0.670587 0.721136 2.00000000 :BAN00034: 34 0.671159 0.730041 2.00000000 :BAN00035: 35 0.692153 0.737072 2.00000000 :BAN00036: 36 0.692529 0.739799 2.00000000 :BAN00037: 37 0.747139 0.786279 0.00000000 :BAN00038: 38 0.752252 0.787724 0.00000000 :BAN00039: 39 0.776729 0.883007 0.00000000 :BAN00040: 40 0.777277 0.973639 0.00000000 :BAN00041: 41 0.898844 1.152161 0.00000000 Energy to separate low and high energystates: -0.23155 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.73980 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4448 6.1719 0.0240 2.1532 4.2915 0.0000 1.4236 2.5924 2.1559 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1478 0.0001 -3.1458 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4663 0.3721 6.1718 0.6274 0.0240 0.5269 :VZZ001: EFG INSIDE SPHERE 1 = 2.688438 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9170 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1514 0.0005 -3.1506 0.0004 -3.1495 0.0002 -3.1488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2188 0.9164 0.4309 0.1573 0.5673 0.0136 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.233204 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.360819430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.241653101 = 26.2867303376 sum_i Sigma_oo(i)*n(i)/2= 81.7098904878 *n/2= 81.8342128968 :EORB -1.05619319158 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.788 0.000 0.000 -103.788 :1S 001: 1S -513.047005017 Ry :2S 001: 2S -58.979522190 Ry :2PP001: 2P* -50.681051788 Ry :2P 001: 2P -49.763683841 Ry :3S 001: 3S -5.640649622 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.185 0.000 0.000 178.185 :1S 002: 1S -130.049810718 Ry :2S 002: 2S -9.057584652 Ry :2PP002: 2P* -5.858643789 Ry :2P 002: 2P -5.811154190 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.250469 0.000000 14883.083899 14889.334368 :RTO002: 2 7.325317 0.000000 1886.295094 1893.620411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6942341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000560 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.187D-04 0.281D-04 0.303D-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 6.63529 DISTAN 0.0000117 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0000095 :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 0.9148 Expected 0.0715 Next 0.0233 All 0.8958 :INFO : Bounds 0.112D+00 0.200D+00 0.428D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.526 RED 0.915 PRED 0.072 NEXT 0.023 :INFO : DMIXM and Projections 0.112D+00 0.233D-01 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.201D-04 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.813D-04 |PRATT|= 0.890D-04 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6942412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.450 0.000 0.000 11.450 partial forces :FOR002: 2.ATOM 8.151 0.000 0.000 -8.151 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.611 6.611 6.611 partial forces :FCA002: 2.ATOM -4.706 -4.706 -4.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.610660229 6.610660229 6.610660229 partial forces :FGL002: 2.ATOM -4.705981793 -4.705981793 -4.705981793 partial forces