------- FeSi.scf0 -------- --------- :ITE337:337. 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 = 0.64142E+00 :EFG001: EFG = 1.83557 *10**21 V / m**2 V20 TOT/SRF= 1.58965 0.10265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91778 0.00000 0.00000 -0.91778 0.00000 0.00000 0.00000 -0.91778 0.00000 0.00000 -0.91778 0.00000 0.00000 0.00000 1.83557 0.00000 0.00000 1.83557 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 = 0.38472E+00 :EFG002: EFG = -3.17919 *10**21 V / m**2 V20 TOT/SRF= -2.75326 0.05605 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58960 0.00000 0.00000 1.58960 0.00000 0.00000 0.00000 1.58960 0.00000 0.00000 1.58960 0.00000 0.00000 0.00000 -3.17919 0.00000 0.00000 -3.17919 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 98.557 0.000 0.000 98.557 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.035 0.000 0.000 -163.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566696E-03 :DEN : DENSITY INTEGRALS = -5375.941681 (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 -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14027 0.96496 -0.82469 v5,v5c,v5x 0.14027 0.96496 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1542246 -3.1542246 -3.1542246 -3.1501770 -3.1435736 :EIG00006: -3.1435736 -3.1435736 -3.1398908 -3.1398908 -3.1384940 :EIG00011: -3.1384940 -3.1384940 -0.1814570 0.2048111 0.2048111 :EIG00016: 0.2048111 0.4033887 0.4033887 0.4033887 0.5115100 :EIG00021: 0.5115100 0.5115100 0.5396516 0.5587761 0.5587761 :EIG00026: 0.5745885 0.5745885 0.5745885 0.6180555 0.6180555 :EIG00031: 0.6180555 0.7229959 0.7229959 0.7229959 0.7322539 :EIG00036: 0.7322539 0.7886924 0.7886924 0.7886924 0.9755743 :EIG00041: 0.9755743 0.9755743 1.0166282 1.0166282 1.0602974 :EIG00046: 1.0602974 1.0602974 1.1734587 1.2533236 1.2533236 :EIG00051: 1.2533236 1.3937867 1.3937867 1.3937867 1.4912462 :EIG00056: 1.5382560 1.5429495 1.5429495 1.5429495 1.8746998 :EIG00061: 1.8746998 2.0499672 2.0499672 2.0499672 2.1086092 :EIG00066: 2.1497701 2.1497701 2.2021019 2.2021019 2.2021019 :EIG00071: 2.3173210 2.3173210 2.3173210 2.4747061 2.4747061 :EIG00076: 2.4747061 2.5107360 2.5107360 2.5434286 2.5434286 :EIG00081: 2.5434286 2.7228988 2.7228988 2.7228988 2.7759375 :EIG00086: 2.8891879 2.8891879 2.8891879 2.9040314 2.9315558 :EIG00091: 2.9315558 2.9315558 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568744 0.600864 2.00000000 :BAN00027: 27 0.570318 0.627559 2.00000000 :BAN00028: 28 0.570318 0.627559 2.00000000 :BAN00029: 29 0.601718 0.687830 2.00000000 :BAN00030: 30 0.615138 0.687830 2.00000000 :BAN00031: 31 0.618056 0.691018 2.00000000 :BAN00032: 32 0.653806 0.722996 2.00000000 :BAN00033: 33 0.672131 0.722996 2.00000000 :BAN00034: 34 0.672131 0.730969 2.00000000 :BAN00035: 35 0.694704 0.739048 2.00000000 :BAN00036: 36 0.694704 0.742272 2.00000000 :BAN00037: 37 0.749846 0.790584 0.00000000 :BAN00038: 38 0.753721 0.790584 0.00000000 :BAN00039: 39 0.774644 0.889391 0.00000000 :BAN00040: 40 0.774644 0.975574 0.00000000 :BAN00041: 41 0.900616 1.177053 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74227 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4444 6.1741 0.0241 2.1537 4.2907 0.0000 1.3954 2.5594 2.2192 0.0000 0.0000 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 -3.1449 0.0001 -3.1434 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: 0.3470 0.2282 0.4660 0.3733 6.1740 0.6312 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.663872 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1456 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: 0.7507 0.2186 0.9172 0.4328 0.1562 0.5686 0.0135 0.5999 :VZZ002: EFG INSIDE SPHERE 2 = -3.342888 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.186764391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7969916682 = 26.2213996506 sum_i Sigma_oo(i)*n(i)/2= 81.3628743176 *n/2= 81.4377773595 :EORB -1.07037134458 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.443 0.000 0.000 -83.443 :1S 001: 1S -513.042906468 Ry :2S 001: 2S -58.974938159 Ry :2PP001: 2P* -50.676498067 Ry :2P 001: 2P -49.759128076 Ry :3S 001: 3S -5.637641211 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.182 0.000 0.000 159.182 :1S 002: 1S -130.049043518 Ry :2S 002: 2S -9.057091063 Ry :2PP002: 2P* -5.858133503 Ry :2P 002: 2P -5.810645135 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.257213 0.000000 14883.052286 14889.309499 :RTO002: 2 7.337853 0.000000 1886.292310 1893.630163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6603834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9907863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003399 :DIS : CHARGE DISTANCE ( 0.0008476 for atom 1 spin 1) 0.0005937 :BIG check (qbig,qrms,qtot) 0.283D-03 0.457D-03 0.594D-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 6.56831 DISTAN 0.0000830 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0001116 :REDuction and DMIX in Broyd: 1.0988 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6849318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.114 0.000 0.000 15.114 partial forces :FOR002: 2.ATOM 3.853 0.000 0.000 -3.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.726 8.726 8.726 partial forces :FCA002: 2.ATOM -2.225 -2.225 -2.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.726071503 8.726071503 8.726071503 partial forces :FGL002: 2.ATOM -2.224530468 -2.224530468 -2.224530468 partial forces ------- FeSi.scf0 -------- --------- :ITE338:338. 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 = 0.64142E+00 :EFG001: EFG = 1.83504 *10**21 V / m**2 V20 TOT/SRF= 1.58919 0.10265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91752 0.00000 0.00000 -0.91752 0.00000 0.00000 0.00000 -0.91752 0.00000 0.00000 -0.91752 0.00000 0.00000 0.00000 1.83504 0.00000 0.00000 1.83504 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 = 0.38472E+00 :EFG002: EFG = -3.17922 *10**21 V / m**2 V20 TOT/SRF= -2.75329 0.05604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58961 0.00000 0.00000 1.58961 0.00000 0.00000 0.00000 1.58961 0.00000 0.00000 1.58961 0.00000 0.00000 0.00000 -3.17922 0.00000 0.00000 -3.17922 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 98.555 0.000 0.000 98.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.034 0.000 0.000 -163.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566721E-03 :DEN : DENSITY INTEGRALS = -5375.944391 (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 -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14027 0.96496 -0.82469 v5,v5c,v5x 0.14027 0.96496 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1541965 -3.1541965 -3.1541965 -3.1501487 -3.1435475 :EIG00006: -3.1435475 -3.1435475 -3.1398645 -3.1398645 -3.1384677 :EIG00011: -3.1384677 -3.1384677 -0.1814588 0.2048105 0.2048105 :EIG00016: 0.2048105 0.4033919 0.4033919 0.4033919 0.5115197 :EIG00021: 0.5115197 0.5115197 0.5396669 0.5587880 0.5587880 :EIG00026: 0.5746043 0.5746043 0.5746043 0.6180676 0.6180676 :EIG00031: 0.6180676 0.7230151 0.7230151 0.7230151 0.7322754 :EIG00036: 0.7322754 0.7887132 0.7887132 0.7887132 0.9755833 :EIG00041: 0.9755833 0.9755833 1.0166383 1.0166383 1.0603070 :EIG00046: 1.0603070 1.0603070 1.1734628 1.2533287 1.2533287 :EIG00051: 1.2533287 1.3937854 1.3937854 1.3937854 1.4912479 :EIG00056: 1.5382573 1.5429509 1.5429509 1.5429509 1.8746988 :EIG00061: 1.8746988 2.0499671 2.0499671 2.0499671 2.1086107 :EIG00066: 2.1497680 2.1497680 2.2020997 2.2020997 2.2020997 :EIG00071: 2.3173208 2.3173208 2.3173208 2.4747061 2.4747061 :EIG00076: 2.4747061 2.5107333 2.5107333 2.5434295 2.5434295 :EIG00081: 2.5434295 2.7229003 2.7229003 2.7229003 2.7759358 :EIG00086: 2.8891916 2.8891916 2.8891916 2.9040326 2.9315564 :EIG00091: 2.9315564 2.9315564 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568760 0.600877 2.00000000 :BAN00027: 27 0.570334 0.627577 2.00000000 :BAN00028: 28 0.570334 0.627577 2.00000000 :BAN00029: 29 0.601732 0.687849 2.00000000 :BAN00030: 30 0.615148 0.687849 2.00000000 :BAN00031: 31 0.618068 0.691038 2.00000000 :BAN00032: 32 0.653824 0.723015 2.00000000 :BAN00033: 33 0.672149 0.723015 2.00000000 :BAN00034: 34 0.672149 0.730991 2.00000000 :BAN00035: 35 0.694725 0.739068 2.00000000 :BAN00036: 36 0.694725 0.742292 2.00000000 :BAN00037: 37 0.749869 0.790602 0.00000000 :BAN00038: 38 0.753743 0.790602 0.00000000 :BAN00039: 39 0.774665 0.889405 0.00000000 :BAN00040: 40 0.774665 0.975583 0.00000000 :BAN00041: 41 0.900632 1.177052 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74229 :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 = 0.81522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4444 6.1739 0.0241 2.1537 4.2907 0.0000 1.3954 2.5594 2.2191 0.0000 0.0000 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 -3.1449 0.0001 -3.1434 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: 0.3470 0.2282 0.4660 0.3733 6.1739 0.6312 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.664319 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1456 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: 0.7507 0.2186 0.9172 0.4329 0.1562 0.5687 0.0135 0.5999 :VZZ002: EFG INSIDE SPHERE 2 = -3.342800 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.185587294 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7969916682 = 26.2213996506 sum_i Sigma_oo(i)*n(i)/2= 81.3628743176 *n/2= 81.4377773595 :EORB -1.07037134458 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.443 0.000 0.000 -83.443 :1S 001: 1S -513.042862170 Ry :2S 001: 2S -58.974895292 Ry :2PP001: 2P* -50.676454784 Ry :2P 001: 2P -49.759084834 Ry :3S 001: 3S -5.637613064 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.181 0.000 0.000 159.181 :1S 002: 1S -130.049054522 Ry :2S 002: 2S -9.057100429 Ry :2PP002: 2P* -5.858142979 Ry :2P 002: 2P -5.810654604 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.257239 0.000000 14883.051960 14889.309198 :RTO002: 2 7.337985 0.000000 1886.292325 1893.630311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6606555 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002793 :DIS : CHARGE DISTANCE ( 0.0007002 for atom 1 spin 1) 0.0004897 :BIG check (qbig,qrms,qtot) 0.233D-03 0.377D-03 0.490D-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 6.56830 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000914 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8351 Expected 1.0000 Next 0.2634 All 0.8202 :INFO : Bounds 0.305D-01 0.200D+00 0.380D+00 0.305D-01 :DIRM : MEMORY 1/8 RESCALE 4.955 RED 0.835 PRED 1.000 NEXT 0.263 :INFO : DMIXM and Projections 0.305D-01 0.263D+00 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.467D-04 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.232D-03 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6847081 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.112 0.000 0.000 15.112 partial forces :FOR002: 2.ATOM 3.853 0.000 0.000 -3.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.725 8.725 8.725 partial forces :FCA002: 2.ATOM -2.225 -2.225 -2.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.724916802 8.724916802 8.724916802 partial forces :FGL002: 2.ATOM -2.224530468 -2.224530468 -2.224530468 partial forces ------- FeSi.scf0 -------- --------- :ITE339:339. 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 = 0.64142E+00 :EFG001: EFG = 1.83232 *10**21 V / m**2 V20 TOT/SRF= 1.58684 0.10265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91616 0.00000 0.00000 -0.91616 0.00000 0.00000 0.00000 -0.91616 0.00000 0.00000 -0.91616 0.00000 0.00000 0.00000 1.83232 0.00000 0.00000 1.83232 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 = 0.38469E+00 :EFG002: EFG = -3.17935 *10**21 V / m**2 V20 TOT/SRF= -2.75340 0.05602 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58968 0.00000 0.00000 1.58968 0.00000 0.00000 0.00000 1.58968 0.00000 0.00000 1.58968 0.00000 0.00000 0.00000 -3.17935 0.00000 0.00000 -3.17935 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 98.545 0.000 0.000 98.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.024 0.000 0.000 -163.024 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566842E-03 :DEN : DENSITY INTEGRALS = -5375.955918 (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 -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1540741 -3.1540741 -3.1540741 -3.1500258 -3.1434356 :EIG00006: -3.1434356 -3.1434356 -3.1397523 -3.1397523 -3.1383552 :EIG00011: -3.1383552 -3.1383552 -0.1814666 0.2048075 0.2048075 :EIG00016: 0.2048075 0.4034054 0.4034054 0.4034054 0.5115620 :EIG00021: 0.5115620 0.5115620 0.5397333 0.5588393 0.5588393 :EIG00026: 0.5746722 0.5746722 0.5746722 0.6181194 0.6181194 :EIG00031: 0.6181194 0.7230977 0.7230977 0.7230977 0.7323672 :EIG00036: 0.7323672 0.7888032 0.7888032 0.7888032 0.9756222 :EIG00041: 0.9756222 0.9756222 1.0166817 1.0166817 1.0603477 :EIG00046: 1.0603477 1.0603477 1.1734805 1.2533503 1.2533503 :EIG00051: 1.2533503 1.3937792 1.3937792 1.3937792 1.4912551 :EIG00056: 1.5382630 1.5429567 1.5429567 1.5429567 1.8746942 :EIG00061: 1.8746942 2.0499661 2.0499661 2.0499661 2.1086176 :EIG00066: 2.1497589 2.1497589 2.2020903 2.2020903 2.2020903 :EIG00071: 2.3173198 2.3173198 2.3173198 2.4747056 2.4747057 :EIG00076: 2.4747057 2.5107213 2.5107213 2.5434336 2.5434336 :EIG00081: 2.5434336 2.7229067 2.7229067 2.7229067 2.7759283 :EIG00086: 2.8892072 2.8892072 2.8892072 2.9040378 2.9315592 :EIG00091: 2.9315592 2.9315592 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568826 0.600930 2.00000000 :BAN00027: 27 0.570400 0.627653 2.00000000 :BAN00028: 28 0.570400 0.627653 2.00000000 :BAN00029: 29 0.601790 0.687931 2.00000000 :BAN00030: 30 0.615192 0.687931 2.00000000 :BAN00031: 31 0.618119 0.691122 2.00000000 :BAN00032: 32 0.653904 0.723098 2.00000000 :BAN00033: 33 0.672226 0.723098 2.00000000 :BAN00034: 34 0.672226 0.731083 2.00000000 :BAN00035: 35 0.694815 0.739154 2.00000000 :BAN00036: 36 0.694815 0.742377 2.00000000 :BAN00037: 37 0.749964 0.790679 0.00000000 :BAN00038: 38 0.753835 0.790679 0.00000000 :BAN00039: 39 0.774755 0.889468 0.00000000 :BAN00040: 40 0.774755 0.975622 0.00000000 :BAN00041: 41 0.900701 1.177047 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74238 :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 = 0.81531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4444 6.1734 0.0241 2.1537 4.2907 0.0000 1.3953 2.5592 2.2189 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2283 0.4660 0.3733 6.1733 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.666630 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9179 0.1567 0.0137 0.3412 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2187 0.9173 0.4329 0.1563 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342433 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180526258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7969916682 = 26.2213996506 sum_i Sigma_oo(i)*n(i)/2= 81.3628743176 *n/2= 81.4377773595 :EORB -1.07037134458 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.439 0.000 0.000 -83.439 :1S 001: 1S -513.042676182 Ry :2S 001: 2S -58.974713510 Ry :2PP001: 2P* -50.676271488 Ry :2P 001: 2P -49.758901691 Ry :3S 001: 3S -5.637492048 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.175 0.000 0.000 159.175 :1S 002: 1S -130.049101798 Ry :2S 002: 2S -9.057140898 Ry :2PP002: 2P* -5.858183900 Ry :2P 002: 2P -5.810695495 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.257344 0.000000 14883.050613 14889.307957 :RTO002: 2 7.338555 0.000000 1886.292390 1893.630945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6847085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DIS : CHARGE DISTANCE ( 0.0001688 for atom 1 spin 1) 0.0000940 :BIG check (qbig,qrms,qtot) 0.563D-04 0.850D-04 0.940D-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 6.56828 DISTAN 0.0000305 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000222 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.3505 Expected 0.2634 Next 0.9961 All 0.2513 :INFO : Bounds 0.610D-01 0.200D+00 0.100D+00 0.610D-01 :DIRM : MEMORY 2/8 RESCALE 4.396 RED 0.350 PRED 0.263 NEXT 0.996 :INFO : DMIXM and Projections 0.610D-01 0.996D+00 :DIRP : |BROYD|= 0.370D-04 |PRATT|= 0.358D-04 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.116D-03 ANGLE= 1.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6846908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.106 0.000 0.000 15.106 partial forces :FOR002: 2.ATOM 3.849 0.000 0.000 -3.849 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.721 8.721 8.721 partial forces :FCA002: 2.ATOM -2.222 -2.222 -2.222 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.721452701 8.721452701 8.721452701 partial forces :FGL002: 2.ATOM -2.222221068 -2.222221068 -2.222221068 partial forces ------- FeSi.scf0 -------- --------- :ITE340:340. 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 = 0.64142E+00 :EFG001: EFG = 1.83138 *10**21 V / m**2 V20 TOT/SRF= 1.58602 0.10264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91569 0.00000 0.00000 -0.91569 0.00000 0.00000 0.00000 -0.91569 0.00000 0.00000 -0.91569 0.00000 0.00000 0.00000 1.83138 0.00000 0.00000 1.83138 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 = 0.38469E+00 :EFG002: EFG = -3.17937 *10**21 V / m**2 V20 TOT/SRF= -2.75342 0.05601 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58969 0.00000 0.00000 1.58969 0.00000 0.00000 0.00000 1.58969 0.00000 0.00000 1.58969 0.00000 0.00000 0.00000 -3.17937 0.00000 0.00000 -3.17937 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 98.543 0.000 0.000 98.543 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.012 0.000 0.000 -163.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3566879E-03 :DEN : DENSITY INTEGRALS = -5375.955749 (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 -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1540706 -3.1540706 -3.1540706 -3.1500222 -3.1434360 :EIG00006: -3.1434360 -3.1434360 -3.1397527 -3.1397527 -3.1383556 :EIG00011: -3.1383556 -3.1383556 -0.1814668 0.2048072 0.2048072 :EIG00016: 0.2048072 0.4034054 0.4034054 0.4034054 0.5115631 :EIG00021: 0.5115631 0.5115631 0.5397350 0.5588401 0.5588401 :EIG00026: 0.5746722 0.5746722 0.5746722 0.6181192 0.6181192 :EIG00031: 0.6181192 0.7230984 0.7230984 0.7230984 0.7323667 :EIG00036: 0.7323667 0.7888047 0.7888047 0.7888047 0.9756230 :EIG00041: 0.9756230 0.9756230 1.0166820 1.0166820 1.0603471 :EIG00046: 1.0603471 1.0603471 1.1734805 1.2533503 1.2533503 :EIG00051: 1.2533503 1.3937789 1.3937789 1.3937789 1.4912554 :EIG00056: 1.5382630 1.5429562 1.5429562 1.5429562 1.8746938 :EIG00061: 1.8746938 2.0499658 2.0499658 2.0499658 2.1086181 :EIG00066: 2.1497586 2.1497586 2.2020900 2.2020900 2.2020900 :EIG00071: 2.3173194 2.3173194 2.3173194 2.4747053 2.4747053 :EIG00076: 2.4747053 2.5107208 2.5107208 2.5434332 2.5434332 :EIG00081: 2.5434332 2.7229063 2.7229063 2.7229063 2.7759277 :EIG00086: 2.8892072 2.8892072 2.8892073 2.9040381 2.9315591 :EIG00091: 2.9315591 2.9315591 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568826 0.600930 2.00000000 :BAN00027: 27 0.570400 0.627654 2.00000000 :BAN00028: 28 0.570400 0.627654 2.00000000 :BAN00029: 29 0.601790 0.687930 2.00000000 :BAN00030: 30 0.615192 0.687930 2.00000000 :BAN00031: 31 0.618119 0.691122 2.00000000 :BAN00032: 32 0.653905 0.723098 2.00000000 :BAN00033: 33 0.672227 0.723098 2.00000000 :BAN00034: 34 0.672227 0.731082 2.00000000 :BAN00035: 35 0.694817 0.739155 2.00000000 :BAN00036: 36 0.694817 0.742378 2.00000000 :BAN00037: 37 0.749965 0.790680 0.00000000 :BAN00038: 38 0.753836 0.790680 0.00000000 :BAN00039: 39 0.774756 0.889468 0.00000000 :BAN00040: 40 0.774756 0.975623 0.00000000 :BAN00041: 41 0.900701 1.177047 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74238 :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 = 0.81531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4444 6.1734 0.0241 2.1537 4.2907 0.0000 1.3953 2.5592 2.2188 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2283 0.4660 0.3733 6.1733 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.667400 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9179 0.1567 0.0137 0.3412 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2187 0.9174 0.4329 0.1563 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342437 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180488312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7969916682 = 26.2213996506 sum_i Sigma_oo(i)*n(i)/2= 81.3628743176 *n/2= 81.4377773595 :EORB -1.07037134458 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.437 0.000 0.000 -83.437 :1S 001: 1S -513.042683702 Ry :2S 001: 2S -58.974717196 Ry :2PP001: 2P* -50.676275704 Ry :2P 001: 2P -49.758905860 Ry :3S 001: 3S -5.637491152 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.166 0.000 0.000 159.166 :1S 002: 1S -130.049102059 Ry :2S 002: 2S -9.057141587 Ry :2PP002: 2P* -5.858184558 Ry :2P 002: 2P -5.810696154 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.257341 0.000000 14883.050715 14889.308056 :RTO002: 2 7.338566 0.000000 1886.292386 1893.630952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6846912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0001551 for atom 1 spin 1) 0.0000852 :BIG check (qbig,qrms,qtot) 0.517D-04 0.779D-04 0.852D-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 6.56830 DISTAN 0.0000283 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000204 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9234 Expected 0.9961 Next 0.2275 All 0.9214 :INFO : Bounds 0.662D-01 0.200D+00 0.439D+00 0.662D-01 :DIRM : MEMORY 3/8 RESCALE 4.175 RED 0.923 PRED 0.996 NEXT 0.228 :INFO : DMIXM and Projections 0.662D-01 0.228D+00 :DIRP : |BROYD|= 0.384D-03 |PRATT|= 0.342D-04 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.115D-03 ANGLE= 3.1 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6845163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.106 0.000 0.000 15.106 partial forces :FOR002: 2.ATOM 3.846 0.000 0.000 -3.846 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.721 8.721 8.721 partial forces :FCA002: 2.ATOM -2.220 -2.220 -2.220 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.721452701 8.721452701 8.721452701 partial forces :FGL002: 2.ATOM -2.220489017 -2.220489017 -2.220489017 partial forces ------- FeSi.scf0 -------- --------- :ITE341:341. 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 = 0.64141E+00 :EFG001: EFG = 1.82153 *10**21 V / m**2 V20 TOT/SRF= 1.57749 0.10258 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91077 0.00000 0.00000 -0.91077 0.00000 0.00000 0.00000 -0.91077 0.00000 0.00000 -0.91077 0.00000 0.00000 0.00000 1.82153 0.00000 0.00000 1.82153 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 = 0.38468E+00 :EFG002: EFG = -3.17958 *10**21 V / m**2 V20 TOT/SRF= -2.75359 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58979 0.00000 0.00000 1.58979 0.00000 0.00000 0.00000 1.58979 0.00000 0.00000 1.58979 0.00000 0.00000 0.00000 -3.17958 0.00000 0.00000 -3.17958 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 98.516 0.000 0.000 98.516 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.881 0.000 0.000 -162.881 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567277E-03 :DEN : DENSITY INTEGRALS = -5375.952988 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1540421 -3.1540421 -3.1540421 -3.1499931 -3.1434496 :EIG00006: -3.1434496 -3.1434496 -3.1397664 -3.1397664 -3.1383687 :EIG00011: -3.1383687 -3.1383687 -0.1814690 0.2048045 0.2048045 :EIG00016: 0.2048045 0.4034039 0.4034039 0.4034039 0.5115713 :EIG00021: 0.5115713 0.5115713 0.5397490 0.5588443 0.5588443 :EIG00026: 0.5746675 0.5746675 0.5746675 0.6181128 0.6181128 :EIG00031: 0.6181128 0.7230996 0.7230996 0.7230996 0.7323535 :EIG00036: 0.7323535 0.7888141 0.7888141 0.7888141 0.9756283 :EIG00041: 0.9756283 0.9756283 1.0166807 1.0166807 1.0603374 :EIG00046: 1.0603374 1.0603374 1.1734796 1.2533480 1.2533480 :EIG00051: 1.2533480 1.3937756 1.3937756 1.3937756 1.4912577 :EIG00056: 1.5382622 1.5429504 1.5429504 1.5429504 1.8746891 :EIG00061: 1.8746891 2.0499628 2.0499628 2.0499628 2.1086228 :EIG00066: 2.1497559 2.1497559 2.2020873 2.2020873 2.2020873 :EIG00071: 2.3173149 2.3173149 2.3173149 2.4747020 2.4747020 :EIG00076: 2.4747020 2.5107166 2.5107166 2.5434289 2.5434289 :EIG00081: 2.5434289 2.7229015 2.7229015 2.7229015 2.7759220 :EIG00086: 2.8892066 2.8892066 2.8892066 2.9040413 2.9315577 :EIG00091: 2.9315577 2.9315577 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568826 0.600927 2.00000000 :BAN00027: 27 0.570399 0.627659 2.00000000 :BAN00028: 28 0.570399 0.627659 2.00000000 :BAN00029: 29 0.601787 0.687918 2.00000000 :BAN00030: 30 0.615191 0.687918 2.00000000 :BAN00031: 31 0.618113 0.691119 2.00000000 :BAN00032: 32 0.653909 0.723100 2.00000000 :BAN00033: 33 0.672231 0.723100 2.00000000 :BAN00034: 34 0.672231 0.731069 2.00000000 :BAN00035: 35 0.694829 0.739152 2.00000000 :BAN00036: 36 0.694829 0.742382 2.00000000 :BAN00037: 37 0.749970 0.790685 0.00000000 :BAN00038: 38 0.753842 0.790685 0.00000000 :BAN00039: 39 0.774758 0.889468 0.00000000 :BAN00040: 40 0.774758 0.975628 0.00000000 :BAN00041: 41 0.900698 1.177045 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74238 :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 = 0.81531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4444 6.1733 0.0241 2.1537 4.2907 0.0000 1.3953 2.5593 2.2187 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2283 0.4660 0.3733 6.1733 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.675532 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9179 0.1567 0.0137 0.3412 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2187 0.9174 0.4329 0.1563 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342475 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180482286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7969916682 = 26.2213996506 sum_i Sigma_oo(i)*n(i)/2= 81.3628743176 *n/2= 81.4377773595 :EORB -1.07037134458 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.420 0.000 0.000 -83.420 :1S 001: 1S -513.042780876 Ry :2S 001: 2S -58.974772226 Ry :2PP001: 2P* -50.676336637 Ry :2P 001: 2P -49.758966260 Ry :3S 001: 3S -5.637491118 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.077 0.000 0.000 159.077 :1S 002: 1S -130.049100481 Ry :2S 002: 2S -9.057145391 Ry :2PP002: 2P* -5.858187974 Ry :2P 002: 2P -5.810699588 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.257288 0.000000 14883.051942 14889.309231 :RTO002: 2 7.338624 0.000000 1886.292342 1893.630966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6845160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000089 :DIS : CHARGE DISTANCE ( 0.0000179 for atom 1 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.595D-05 0.999D-05 0.134D-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 6.56855 DISTAN 0.0000089 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000040 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2619 Expected 0.2275 Next 0.9967 All 0.2069 :INFO : Bounds 0.132D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 4/8 RESCALE 3.789 RED 0.262 PRED 0.228 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.148D-04 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.397D-04 |PRATT|= 0.359D-04 ANGLE= 11.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6845113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.096 0.000 0.000 15.096 partial forces :FOR002: 2.ATOM 3.804 0.000 0.000 -3.804 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.716 8.716 8.716 partial forces :FCA002: 2.ATOM -2.196 -2.196 -2.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.715679199 8.715679199 8.715679199 partial forces :FGL002: 2.ATOM -2.196240307 -2.196240307 -2.196240307 partial forces ------- FeSi.scf0 -------- --------- :ITE342:342. 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 = 0.64141E+00 :EFG001: EFG = 1.82195 *10**21 V / m**2 V20 TOT/SRF= 1.57786 0.10259 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91098 0.00000 0.00000 -0.91098 0.00000 0.00000 0.00000 -0.91098 0.00000 0.00000 -0.91098 0.00000 0.00000 0.00000 1.82195 0.00000 0.00000 1.82195 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 = 0.38468E+00 :EFG002: EFG = -3.17959 *10**21 V / m**2 V20 TOT/SRF= -2.75360 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58979 0.00000 0.00000 1.58979 0.00000 0.00000 0.00000 1.58979 0.00000 0.00000 1.58979 0.00000 0.00000 0.00000 -3.17959 0.00000 0.00000 -3.17959 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 98.515 0.000 0.000 98.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.889 0.000 0.000 -162.889 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567287E-03 :DEN : DENSITY INTEGRALS = -5375.953044 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1540426 -3.1540426 -3.1540426 -3.1499936 -3.1434490 :EIG00006: -3.1434490 -3.1434490 -3.1397658 -3.1397658 -3.1383681 :EIG00011: -3.1383681 -3.1383681 -0.1814690 0.2048045 0.2048045 :EIG00016: 0.2048045 0.4034039 0.4034039 0.4034039 0.5115711 :EIG00021: 0.5115711 0.5115711 0.5397488 0.5588443 0.5588443 :EIG00026: 0.5746678 0.5746678 0.5746678 0.6181131 0.6181131 :EIG00031: 0.6181131 0.7230998 0.7230998 0.7230998 0.7323540 :EIG00036: 0.7323540 0.7888140 0.7888140 0.7888140 0.9756282 :EIG00041: 0.9756282 0.9756282 1.0166807 1.0166807 1.0603377 :EIG00046: 1.0603377 1.0603377 1.1734797 1.2533481 1.2533481 :EIG00051: 1.2533481 1.3937756 1.3937756 1.3937756 1.4912577 :EIG00056: 1.5382622 1.5429505 1.5429505 1.5429505 1.8746892 :EIG00061: 1.8746892 2.0499628 2.0499628 2.0499628 2.1086226 :EIG00066: 2.1497559 2.1497559 2.2020873 2.2020873 2.2020873 :EIG00071: 2.3173149 2.3173149 2.3173149 2.4747021 2.4747021 :EIG00076: 2.4747021 2.5107166 2.5107166 2.5434289 2.5434289 :EIG00081: 2.5434289 2.7229016 2.7229016 2.7229016 2.7759221 :EIG00086: 2.8892065 2.8892065 2.8892065 2.9040412 2.9315577 :EIG00091: 2.9315577 2.9315577 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568826 0.600927 2.00000000 :BAN00027: 27 0.570399 0.627659 2.00000000 :BAN00028: 28 0.570399 0.627659 2.00000000 :BAN00029: 29 0.601787 0.687918 2.00000000 :BAN00030: 30 0.615191 0.687918 2.00000000 :BAN00031: 31 0.618113 0.691120 2.00000000 :BAN00032: 32 0.653909 0.723100 2.00000000 :BAN00033: 33 0.672231 0.723100 2.00000000 :BAN00034: 34 0.672231 0.731070 2.00000000 :BAN00035: 35 0.694829 0.739152 2.00000000 :BAN00036: 36 0.694829 0.742382 2.00000000 :BAN00037: 37 0.749970 0.790685 0.00000000 :BAN00038: 38 0.753842 0.790685 0.00000000 :BAN00039: 39 0.774758 0.889468 0.00000000 :BAN00040: 40 0.774758 0.975628 0.00000000 :BAN00041: 41 0.900698 1.177045 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74238 :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 = 0.81531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4444 6.1733 0.0241 2.1537 4.2907 0.0000 1.3953 2.5593 2.2187 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2283 0.4660 0.3733 6.1733 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.675328 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9179 0.1567 0.0137 0.3412 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2187 0.9174 0.4329 0.1563 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342472 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180473222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7969916682 = 26.2213996506 sum_i Sigma_oo(i)*n(i)/2= 81.3628743176 *n/2= 81.4377773595 :EORB -1.07037134458 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.420 0.000 0.000 -83.420 :1S 001: 1S -513.042780130 Ry :2S 001: 2S -58.974771779 Ry :2PP001: 2P* -50.676336148 Ry :2P 001: 2P -49.758965774 Ry :3S 001: 3S -5.637490883 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.085 0.000 0.000 159.085 :1S 002: 1S -130.049099733 Ry :2S 002: 2S -9.057144829 Ry :2PP002: 2P* -5.858187401 Ry :2P 002: 2P -5.810699015 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.257289 0.000000 14883.051932 14889.309221 :RTO002: 2 7.338623 0.000000 1886.292340 1893.630963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6845115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0000154 for atom 1 spin 1) 0.0000118 :BIG check (qbig,qrms,qtot) 0.515D-05 0.874D-05 0.118D-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 6.56856 DISTAN 0.0000078 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000035 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8724 Expected 0.9967 Next 0.1374 All 0.8716 :INFO : Bounds 0.115D+00 0.200D+00 0.728D+00 0.115D+00 :DIRM : MEMORY 5/8 RESCALE 3.583 RED 0.872 PRED 0.997 NEXT 0.137 :INFO : DMIXM and Projections 0.115D+00 0.137D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.140D-04 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.356D-04 ANGLE= 9.3 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.095 0.000 0.000 15.095 partial forces :FOR002: 2.ATOM 3.804 0.000 0.000 -3.804 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.715 8.715 8.715 partial forces :FCA002: 2.ATOM -2.196 -2.196 -2.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.715101848 8.715101848 8.715101848 partial forces :FGL002: 2.ATOM -2.196240307 -2.196240307 -2.196240307 partial forces ------- FeSi.scf0 -------- --------- :ITE343:343. 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 = 0.64141E+00 :EFG001: EFG = 1.82482 *10**21 V / m**2 V20 TOT/SRF= 1.58034 0.10260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91241 0.00000 0.00000 -0.91241 0.00000 0.00000 0.00000 -0.91241 0.00000 0.00000 -0.91241 0.00000 0.00000 0.00000 1.82482 0.00000 0.00000 1.82482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38468E+00 :EFG002: EFG = -3.17967 *10**21 V / m**2 V20 TOT/SRF= -2.75367 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58983 0.00000 0.00000 1.58983 0.00000 0.00000 0.00000 1.58983 0.00000 0.00000 1.58983 0.00000 0.00000 0.00000 -3.17967 0.00000 0.00000 -3.17967 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 98.514 0.000 0.000 98.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.942 0.000 0.000 -162.942 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898354E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898354E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567349E-03 :DEN : DENSITY INTEGRALS = -5375.953335 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1540471 -3.1540471 -3.1540471 -3.1499982 -3.1434463 :EIG00006: -3.1434463 -3.1434463 -3.1397631 -3.1397631 -3.1383655 :EIG00011: -3.1383655 -3.1383655 -0.1814691 0.2048047 0.2048047 :EIG00016: 0.2048047 0.4034040 0.4034040 0.4034040 0.5115698 :EIG00021: 0.5115698 0.5115698 0.5397470 0.5588434 0.5588434 :EIG00026: 0.5746688 0.5746688 0.5746688 0.6181141 0.6181141 :EIG00031: 0.6181141 0.7230999 0.7230999 0.7230999 0.7323567 :EIG00036: 0.7323567 0.7888123 0.7888123 0.7888123 0.9756272 :EIG00041: 0.9756272 0.9756272 1.0166806 1.0166806 1.0603392 :EIG00046: 1.0603392 1.0603392 1.1734800 1.2533485 1.2533485 :EIG00051: 1.2533485 1.3937756 1.3937756 1.3937756 1.4912574 :EIG00056: 1.5382621 1.5429513 1.5429513 1.5429513 1.8746895 :EIG00061: 1.8746895 2.0499628 2.0499628 2.0499628 2.1086213 :EIG00066: 2.1497559 2.1497559 2.2020875 2.2020875 2.2020875 :EIG00071: 2.3173155 2.3173156 2.3173156 2.4747024 2.4747024 :EIG00076: 2.4747024 2.5107170 2.5107170 2.5434293 2.5434293 :EIG00081: 2.5434293 2.7229022 2.7229022 2.7229022 2.7759230 :EIG00086: 2.8892062 2.8892062 2.8892062 2.9040406 2.9315574 :EIG00091: 2.9315574 2.9315574 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568826 0.600928 2.00000000 :BAN00027: 27 0.570400 0.627658 2.00000000 :BAN00028: 28 0.570400 0.627658 2.00000000 :BAN00029: 29 0.601788 0.687921 2.00000000 :BAN00030: 30 0.615191 0.687921 2.00000000 :BAN00031: 31 0.618114 0.691121 2.00000000 :BAN00032: 32 0.653908 0.723100 2.00000000 :BAN00033: 33 0.672231 0.723100 2.00000000 :BAN00034: 34 0.672231 0.731072 2.00000000 :BAN00035: 35 0.694828 0.739153 2.00000000 :BAN00036: 36 0.694828 0.742382 2.00000000 :BAN00037: 37 0.749970 0.790684 0.00000000 :BAN00038: 38 0.753841 0.790684 0.00000000 :BAN00039: 39 0.774758 0.889468 0.00000000 :BAN00040: 40 0.774758 0.975627 0.00000000 :BAN00041: 41 0.900699 1.177045 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74238 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2906 0.0000 1.3949 2.5598 2.2194 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2281 0.4659 0.3732 6.1740 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.689608 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4328 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342526 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180815729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7836650371 = 26.2192830514 sum_i Sigma_oo(i)*n(i)/2= 81.3497012722 *n/2= 81.434669509 :EORB -1.07337561091 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.425 0.000 0.000 -83.425 :1S 001: 1S -513.042775544 Ry :2S 001: 2S -58.974769780 Ry :2PP001: 2P* -50.676333793 Ry :2P 001: 2P -49.758963451 Ry :3S 001: 3S -5.637490506 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.132 0.000 0.000 159.132 :1S 002: 1S -130.049094631 Ry :2S 002: 2S -9.057140768 Ry :2PP002: 2P* -5.858183277 Ry :2P 002: 2P -5.810694897 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256665 0.000000 14883.051859 14889.308523 :RTO002: 2 7.337973 0.000000 1886.292329 1893.630302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6606026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002614 :DIS : CHARGE DISTANCE ( 0.0005506 for atom 1 spin 1) 0.0004060 :BIG check (qbig,qrms,qtot) 0.184D-03 0.305D-03 0.406D-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 6.56865 DISTAN 0.0000738 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000751 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 16.6304 Expected 0.1374 Next 0.0468 All 20.0697 :INFO : Bounds 0.576D-01 0.200D+00 0.214D+01 0.576D-01 :DIRM : MEMORY 6/8 RESCALE 3.668 RED 16.630 PRED 0.137 NEXT 0.047 :INFO : DMIXM and Projections 0.576D-01 0.468D-01 :DIRP : |BROYD|= 0.934D-04 |PRATT|= 0.682D-04 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.359D-03 ANGLE= 69.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.688366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.089 0.000 0.000 15.089 partial forces :FOR002: 2.ATOM 3.810 0.000 0.000 -3.810 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.712 8.712 8.712 partial forces :FCA002: 2.ATOM -2.200 -2.200 -2.200 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.711637747 8.711637747 8.711637747 partial forces :FGL002: 2.ATOM -2.199704408 -2.199704408 -2.199704408 partial forces ------- FeSi.scf0 -------- --------- :ITE344:344. 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 = 0.64141E+00 :EFG001: EFG = 1.82218 *10**21 V / m**2 V20 TOT/SRF= 1.57806 0.10259 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91109 0.00000 0.00000 -0.91109 0.00000 0.00000 0.00000 -0.91109 0.00000 0.00000 -0.91109 0.00000 0.00000 0.00000 1.82218 0.00000 0.00000 1.82218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38468E+00 :EFG002: EFG = -3.17960 *10**21 V / m**2 V20 TOT/SRF= -2.75362 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58980 0.00000 0.00000 1.58980 0.00000 0.00000 0.00000 1.58980 0.00000 0.00000 1.58980 0.00000 0.00000 0.00000 -3.17960 0.00000 0.00000 -3.17960 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 98.515 0.000 0.000 98.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.895 0.000 0.000 -162.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567299E-03 :DEN : DENSITY INTEGRALS = -5375.953579 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1540386 -3.1540386 -3.1540386 -3.1499899 -3.1434443 :EIG00006: -3.1434443 -3.1434443 -3.1397614 -3.1397614 -3.1383638 :EIG00011: -3.1383638 -3.1383638 -0.1814694 0.2048043 0.2048043 :EIG00016: 0.2048043 0.4034046 0.4034046 0.4034046 0.5115729 :EIG00021: 0.5115729 0.5115729 0.5397516 0.5588465 0.5588465 :EIG00026: 0.5746710 0.5746710 0.5746710 0.6181156 0.6181156 :EIG00031: 0.6181156 0.7231036 0.7231036 0.7231036 0.7323586 :EIG00036: 0.7323586 0.7888179 0.7888179 0.7888179 0.9756298 :EIG00041: 0.9756298 0.9756298 1.0166826 1.0166826 1.0603397 :EIG00046: 1.0603397 1.0603397 1.1734805 1.2533491 1.2533491 :EIG00051: 1.2533491 1.3937753 1.3937753 1.3937753 1.4912579 :EIG00056: 1.5382624 1.5429508 1.5429508 1.5429508 1.8746889 :EIG00061: 1.8746889 2.0499627 2.0499627 2.0499627 2.1086226 :EIG00066: 2.1497553 2.1497553 2.2020868 2.2020868 2.2020868 :EIG00071: 2.3173147 2.3173147 2.3173147 2.4747021 2.4747021 :EIG00076: 2.4747021 2.5107160 2.5107160 2.5434289 2.5434289 :EIG00081: 2.5434289 2.7229015 2.7229015 2.7229015 2.7759218 :EIG00086: 2.8892068 2.8892068 2.8892068 2.9040404 2.9315574 :EIG00091: 2.9315574 2.9315574 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568829 0.600930 2.00000000 :BAN00027: 27 0.570403 0.627662 2.00000000 :BAN00028: 28 0.570403 0.627662 2.00000000 :BAN00029: 29 0.601790 0.687922 2.00000000 :BAN00030: 30 0.615193 0.687922 2.00000000 :BAN00031: 31 0.618116 0.691124 2.00000000 :BAN00032: 32 0.653912 0.723104 2.00000000 :BAN00033: 33 0.672235 0.723104 2.00000000 :BAN00034: 34 0.672235 0.731074 2.00000000 :BAN00035: 35 0.694833 0.739156 2.00000000 :BAN00036: 36 0.694833 0.742386 2.00000000 :BAN00037: 37 0.749975 0.790688 0.00000000 :BAN00038: 38 0.753846 0.790688 0.00000000 :BAN00039: 39 0.774762 0.889471 0.00000000 :BAN00040: 40 0.774762 0.975630 0.00000000 :BAN00041: 41 0.900702 1.177045 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74239 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993245 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2907 0.0000 1.3948 2.5598 2.2193 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2281 0.4659 0.3733 6.1739 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.691022 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4328 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342517 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180617633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7836650371 = 26.2192830514 sum_i Sigma_oo(i)*n(i)/2= 81.3497012722 *n/2= 81.434669509 :EORB -1.07337561091 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.421 0.000 0.000 -83.421 :1S 001: 1S -513.042771662 Ry :2S 001: 2S -58.974763585 Ry :2PP001: 2P* -50.676327875 Ry :2P 001: 2P -49.758957510 Ry :3S 001: 3S -5.637485328 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.090 0.000 0.000 159.090 :1S 002: 1S -130.049101519 Ry :2S 002: 2S -9.057146399 Ry :2PP002: 2P* -5.858188986 Ry :2P 002: 2P -5.810700599 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256664 0.000000 14883.051868 14889.308531 :RTO002: 2 7.338010 0.000000 1886.292343 1893.630353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6606471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002428 :DIS : CHARGE DISTANCE ( 0.0006019 for atom 1 spin 1) 0.0004223 :BIG check (qbig,qrms,qtot) 0.201D-03 0.324D-03 0.422D-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 6.56857 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000886 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0404 Expected 0.0468 Next 0.0323 All 1.1698 :INFO : Bounds 0.492D-01 0.200D+00 0.309D+01 0.492D-01 :DIRM : MEMORY 7/8 RESCALE 3.781 RED 1.040 PRED 0.047 NEXT 0.032 :INFO : DMIXM and Projections 0.492D-01 0.323D-01 :DIRP : |BROYD|= 0.798D-04 |PRATT|= 0.528D-04 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.359D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6845142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.688385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.094 0.000 0.000 15.094 partial forces :FOR002: 2.ATOM 3.805 0.000 0.000 -3.805 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.715 8.715 8.715 partial forces :FCA002: 2.ATOM -2.197 -2.197 -2.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.714524498 8.714524498 8.714524498 partial forces :FGL002: 2.ATOM -2.196817657 -2.196817657 -2.196817657 partial forces ------- FeSi.scf0 -------- --------- :ITE345:345. 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 = 0.64141E+00 :EFG001: EFG = 1.82383 *10**21 V / m**2 V20 TOT/SRF= 1.57949 0.10260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91192 0.00000 0.00000 -0.91192 0.00000 0.00000 0.00000 -0.91192 0.00000 0.00000 -0.91192 0.00000 0.00000 0.00000 1.82383 0.00000 0.00000 1.82383 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 = 0.38468E+00 :EFG002: EFG = -3.17956 *10**21 V / m**2 V20 TOT/SRF= -2.75358 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58978 0.00000 0.00000 1.58978 0.00000 0.00000 0.00000 1.58978 0.00000 0.00000 1.58978 0.00000 0.00000 0.00000 -3.17956 0.00000 0.00000 -3.17956 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 98.520 0.000 0.000 98.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.918 0.000 0.000 -162.918 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567217E-03 :DEN : DENSITY INTEGRALS = -5375.955583 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1540302 -3.1540302 -3.1540302 -3.1499815 -3.1434282 :EIG00006: -3.1434282 -3.1434282 -3.1397452 -3.1397452 -3.1383477 :EIG00011: -3.1383477 -3.1383477 -0.1814699 0.2048046 0.2048046 :EIG00016: 0.2048046 0.4034065 0.4034065 0.4034065 0.5115761 :EIG00021: 0.5115761 0.5115761 0.5397564 0.5588517 0.5588517 :EIG00026: 0.5746801 0.5746801 0.5746801 0.6181230 0.6181230 :EIG00031: 0.6181230 0.7231131 0.7231131 0.7231131 0.7323722 :EIG00036: 0.7323722 0.7888265 0.7888265 0.7888265 0.9756333 :EIG00041: 0.9756333 0.9756333 1.0166881 1.0166881 1.0603467 :EIG00046: 1.0603467 1.0603467 1.1734827 1.2533521 1.2533521 :EIG00051: 1.2533521 1.3937753 1.3937753 1.3937753 1.4912583 :EIG00056: 1.5382632 1.5429528 1.5429528 1.5429528 1.8746894 :EIG00061: 1.8746894 2.0499633 2.0499633 2.0499633 2.1086225 :EIG00066: 2.1497549 2.1497549 2.2020863 2.2020863 2.2020863 :EIG00071: 2.3173156 2.3173156 2.3173156 2.4747027 2.4747027 :EIG00076: 2.4747027 2.5107155 2.5107156 2.5434304 2.5434304 :EIG00081: 2.5434304 2.7229033 2.7229033 2.7229033 2.7759221 :EIG00086: 2.8892088 2.8892088 2.8892088 2.9040403 2.9315580 :EIG00091: 2.9315580 2.9315580 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568837 0.600937 2.00000000 :BAN00027: 27 0.570410 0.627670 2.00000000 :BAN00028: 28 0.570410 0.627670 2.00000000 :BAN00029: 29 0.601797 0.687934 2.00000000 :BAN00030: 30 0.615199 0.687934 2.00000000 :BAN00031: 31 0.618123 0.691134 2.00000000 :BAN00032: 32 0.653921 0.723113 2.00000000 :BAN00033: 33 0.672243 0.723113 2.00000000 :BAN00034: 34 0.672243 0.731088 2.00000000 :BAN00035: 35 0.694841 0.739167 2.00000000 :BAN00036: 36 0.694841 0.742395 2.00000000 :BAN00037: 37 0.749985 0.790696 0.00000000 :BAN00038: 38 0.753856 0.790696 0.00000000 :BAN00039: 39 0.774772 0.889478 0.00000000 :BAN00040: 40 0.774772 0.975633 0.00000000 :BAN00041: 41 0.900710 1.177045 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74240 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2907 0.0000 1.3948 2.5598 2.2193 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2281 0.4659 0.3733 6.1739 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.689563 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1460 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4328 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342468 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180020104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7836650371 = 26.2192830514 sum_i Sigma_oo(i)*n(i)/2= 81.3497012722 *n/2= 81.434669509 :EORB -1.07337561091 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.424 0.000 0.000 -83.424 :1S 001: 1S -513.042726532 Ry :2S 001: 2S -58.974729008 Ry :2PP001: 2P* -50.676291717 Ry :2P 001: 2P -49.758921496 Ry :3S 001: 3S -5.637471006 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.105 0.000 0.000 159.105 :1S 002: 1S -130.049107904 Ry :2S 002: 2S -9.057150698 Ry :2PP002: 2P* -5.858193430 Ry :2P 002: 2P -5.810705035 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256688 0.000000 14883.051421 14889.308109 :RTO002: 2 7.338065 0.000000 1886.292361 1893.630426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6607756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6845146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002160 :DIS : CHARGE DISTANCE ( 0.0005241 for atom 1 spin 1) 0.0003700 :BIG check (qbig,qrms,qtot) 0.175D-03 0.283D-03 0.370D-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 6.56850 DISTAN 0.0000576 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000769 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.8777 Expected 0.0323 Next 0.0304 All 0.8688 :INFO : Bounds 0.566D-01 0.200D+00 0.329D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 0.878 PRED 0.032 NEXT 0.030 :INFO : DMIXM and Projections 0.566D-01 0.304D-01 :DIRP : |BROYD|= 0.463D-04 |PRATT|= 0.552D-04 ANGLE= 121.0 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.359D-03 ANGLE= 131.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6845074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.688366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.096 0.000 0.000 15.096 partial forces :FOR002: 2.ATOM 3.813 0.000 0.000 -3.813 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.716 8.716 8.716 partial forces :FCA002: 2.ATOM -2.201 -2.201 -2.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.715679199 8.715679199 8.715679199 partial forces :FGL002: 2.ATOM -2.201436459 -2.201436459 -2.201436459 partial forces ------- FeSi.scf0 -------- --------- :ITE346:346. 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 = 0.64141E+00 :EFG001: EFG = 1.82372 *10**21 V / m**2 V20 TOT/SRF= 1.57939 0.10260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91186 0.00000 0.00000 -0.91186 0.00000 0.00000 0.00000 -0.91186 0.00000 0.00000 -0.91186 0.00000 0.00000 0.00000 1.82372 0.00000 0.00000 1.82372 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 = 0.38468E+00 :EFG002: EFG = -3.17959 *10**21 V / m**2 V20 TOT/SRF= -2.75361 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58979 0.00000 0.00000 1.58979 0.00000 0.00000 0.00000 1.58979 0.00000 0.00000 1.58979 0.00000 0.00000 0.00000 -3.17959 0.00000 0.00000 -3.17959 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 98.518 0.000 0.000 98.518 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.918 0.000 0.000 -162.918 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567253E-03 :DEN : DENSITY INTEGRALS = -5375.954702 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1540354 -3.1540354 -3.1540354 -3.1499868 -3.1434351 :EIG00006: -3.1434351 -3.1434351 -3.1397521 -3.1397521 -3.1383546 :EIG00011: -3.1383546 -3.1383546 -0.1814696 0.2048046 0.2048046 :EIG00016: 0.2048046 0.4034056 0.4034056 0.4034056 0.5115742 :EIG00021: 0.5115742 0.5115742 0.5397536 0.5588490 0.5588490 :EIG00026: 0.5746761 0.5746761 0.5746761 0.6181199 0.6181199 :EIG00031: 0.6181199 0.7231086 0.7231086 0.7231086 0.7323665 :EIG00036: 0.7323665 0.7888220 0.7888220 0.7888220 0.9756314 :EIG00041: 0.9756314 0.9756314 1.0166855 1.0166855 1.0603439 :EIG00046: 1.0603439 1.0603439 1.1734818 1.2533509 1.2533509 :EIG00051: 1.2533509 1.3937754 1.3937754 1.3937754 1.4912580 :EIG00056: 1.5382629 1.5429521 1.5429521 1.5429521 1.8746893 :EIG00061: 1.8746893 2.0499631 2.0499631 2.0499631 2.1086223 :EIG00066: 2.1497552 2.1497552 2.2020866 2.2020866 2.2020866 :EIG00071: 2.3173154 2.3173154 2.3173154 2.4747026 2.4747026 :EIG00076: 2.4747026 2.5107159 2.5107159 2.5434299 2.5434299 :EIG00081: 2.5434299 2.7229027 2.7229027 2.7229027 2.7759223 :EIG00086: 2.8892079 2.8892079 2.8892079 2.9040402 2.9315577 :EIG00091: 2.9315577 2.9315577 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568833 0.600934 2.00000000 :BAN00027: 27 0.570407 0.627666 2.00000000 :BAN00028: 28 0.570407 0.627666 2.00000000 :BAN00029: 29 0.601794 0.687929 2.00000000 :BAN00030: 30 0.615196 0.687929 2.00000000 :BAN00031: 31 0.618120 0.691130 2.00000000 :BAN00032: 32 0.653917 0.723109 2.00000000 :BAN00033: 33 0.672239 0.723109 2.00000000 :BAN00034: 34 0.672239 0.731082 2.00000000 :BAN00035: 35 0.694837 0.739162 2.00000000 :BAN00036: 36 0.694837 0.742391 2.00000000 :BAN00037: 37 0.749980 0.790692 0.00000000 :BAN00038: 38 0.753851 0.790692 0.00000000 :BAN00039: 39 0.774767 0.889475 0.00000000 :BAN00040: 40 0.774767 0.975631 0.00000000 :BAN00041: 41 0.900706 1.177045 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74239 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2907 0.0000 1.3948 2.5598 2.2193 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2281 0.4659 0.3733 6.1739 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.689854 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1460 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4328 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342487 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180298864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7836650371 = 26.2192830514 sum_i Sigma_oo(i)*n(i)/2= 81.3497012722 *n/2= 81.434669509 :EORB -1.07337561091 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.424 0.000 0.000 -83.424 :1S 001: 1S -513.042746628 Ry :2S 001: 2S -58.974744514 Ry :2PP001: 2P* -50.676307900 Ry :2P 001: 2P -49.758937617 Ry :3S 001: 3S -5.637477703 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.107 0.000 0.000 159.107 :1S 002: 1S -130.049104377 Ry :2S 002: 2S -9.057148036 Ry :2PP002: 2P* -5.858190710 Ry :2P 002: 2P -5.810702319 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256678 0.000000 14883.051610 14889.308288 :RTO002: 2 7.338037 0.000000 1886.292353 1893.630390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6607147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6845073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002302 :DIS : CHARGE DISTANCE ( 0.0005610 for atom 1 spin 1) 0.0003956 :BIG check (qbig,qrms,qtot) 0.187D-03 0.303D-03 0.396D-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 6.56854 DISTAN 0.0000612 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000825 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0679 Expected 0.0304 Next 0.0058 All 1.0720 :INFO : Bounds 0.528D-01 0.200D+00 0.172D+02 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 1.068 PRED 0.030 NEXT 0.006 :INFO : DMIXM and Projections 0.528D-01 0.581D-02 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.548D-04 ANGLE= 124.1 DEGREES :DIRB : |BROYD|= 0.461D-03 |PRATT|= 0.359D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.688374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.094 0.000 0.000 15.094 partial forces :FOR002: 2.ATOM 3.811 0.000 0.000 -3.811 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.715 8.715 8.715 partial forces :FCA002: 2.ATOM -2.200 -2.200 -2.200 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.714524498 8.714524498 8.714524498 partial forces :FGL002: 2.ATOM -2.200281758 -2.200281758 -2.200281758 partial forces ------- FeSi.scf0 -------- --------- :ITE347:347. 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 = 0.64141E+00 :EFG001: EFG = 1.82431 *10**21 V / m**2 V20 TOT/SRF= 1.57990 0.10259 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91215 0.00000 0.00000 -0.91215 0.00000 0.00000 0.00000 -0.91215 0.00000 0.00000 -0.91215 0.00000 0.00000 0.00000 1.82431 0.00000 0.00000 1.82431 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 = 0.38469E+00 :EFG002: EFG = -3.17968 *10**21 V / m**2 V20 TOT/SRF= -2.75368 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58984 0.00000 0.00000 1.58984 0.00000 0.00000 0.00000 1.58984 0.00000 0.00000 1.58984 0.00000 0.00000 0.00000 -3.17968 0.00000 0.00000 -3.17968 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 98.513 0.000 0.000 98.513 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.932 0.000 0.000 -162.932 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567332E-03 :DEN : DENSITY INTEGRALS = -5375.952547 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 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: -3.1540499 -3.1540499 -3.1540499 -3.1500009 -3.1434511 :EIG00006: -3.1434511 -3.1434511 -3.1397679 -3.1397679 -3.1383703 :EIG00011: -3.1383703 -3.1383703 -0.1814688 0.2048048 0.2048048 :EIG00016: 0.2048048 0.4034036 0.4034036 0.4034036 0.5115690 :EIG00021: 0.5115690 0.5115690 0.5397457 0.5588419 0.5588419 :EIG00026: 0.5746663 0.5746663 0.5746663 0.6181121 0.6181121 :EIG00031: 0.6181121 0.7230972 0.7230972 0.7230972 0.7323528 :EIG00036: 0.7323528 0.7888097 0.7888097 0.7888097 0.9756262 :EIG00041: 0.9756262 0.9756262 1.0166790 1.0166790 1.0603373 :EIG00046: 1.0603373 1.0603373 1.1734795 1.2533479 1.2533479 :EIG00051: 1.2533479 1.3937758 1.3937758 1.3937758 1.4912573 :EIG00056: 1.5382622 1.5429508 1.5429508 1.5429508 1.8746896 :EIG00061: 1.8746896 2.0499627 2.0499627 2.0499627 2.1086217 :EIG00066: 2.1497562 2.1497562 2.2020877 2.2020877 2.2020877 :EIG00071: 2.3173155 2.3173155 2.3173155 2.4747025 2.4747025 :EIG00076: 2.4747025 2.5107173 2.5107173 2.5434292 2.5434292 :EIG00081: 2.5434292 2.7229019 2.7229019 2.7229019 2.7759231 :EIG00086: 2.8892058 2.8892058 2.8892058 2.9040409 2.9315574 :EIG00091: 2.9315574 2.9315574 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568824 0.600926 2.00000000 :BAN00027: 27 0.570398 0.627656 2.00000000 :BAN00028: 28 0.570398 0.627656 2.00000000 :BAN00029: 29 0.601786 0.687917 2.00000000 :BAN00030: 30 0.615190 0.687917 2.00000000 :BAN00031: 31 0.618112 0.691118 2.00000000 :BAN00032: 32 0.653906 0.723097 2.00000000 :BAN00033: 33 0.672229 0.723097 2.00000000 :BAN00034: 34 0.672229 0.731068 2.00000000 :BAN00035: 35 0.694825 0.739150 2.00000000 :BAN00036: 36 0.694825 0.742379 2.00000000 :BAN00037: 37 0.749967 0.790682 0.00000000 :BAN00038: 38 0.753838 0.790682 0.00000000 :BAN00039: 39 0.774755 0.889466 0.00000000 :BAN00040: 40 0.774755 0.975626 0.00000000 :BAN00041: 41 0.900696 1.177046 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74238 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1741 0.0241 2.1537 4.2906 0.0000 1.3949 2.5598 2.2194 0.0000 0.0000 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 -3.1448 0.0001 -3.1432 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: 0.3470 0.2281 0.4659 0.3732 6.1740 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.689989 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1471 0.0004 -3.1461 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4328 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342537 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.180987306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7836650371 = 26.2192830514 sum_i Sigma_oo(i)*n(i)/2= 81.3497012722 *n/2= 81.434669509 :EORB -1.07337561091 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.424 0.000 0.000 -83.424 :1S 001: 1S -513.042795928 Ry :2S 001: 2S -58.974782718 Ry :2PP001: 2P* -50.676347717 Ry :2P 001: 2P -49.758977287 Ry :3S 001: 3S -5.637494863 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.124 0.000 0.000 159.124 :1S 002: 1S -130.049094829 Ry :2S 002: 2S -9.057140330 Ry :2PP002: 2P* -5.858182887 Ry :2P 002: 2P -5.810694505 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256654 0.000000 14883.052053 14889.308707 :RTO002: 2 7.337958 0.000000 1886.292339 1893.630297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6605626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002694 :DIS : CHARGE DISTANCE ( 0.0005690 for atom 1 spin 1) 0.0004192 :BIG check (qbig,qrms,qtot) 0.190D-03 0.315D-03 0.419D-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 6.56865 DISTAN 0.0000757 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000783 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.1024 Expected 0.0058 Next 0.0226 All 0.9568 :INFO : Bounds 0.552D-01 0.200D+00 0.443D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 1.102 PRED 0.006 NEXT 0.023 :INFO : DMIXM and Projections 0.552D-01 0.226D-01 :DIRP : |BROYD|= 0.268D-03 |PRATT|= 0.703D-04 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.359D-03 ANGLE= 67.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.688373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.089 0.000 0.000 15.089 partial forces :FOR002: 2.ATOM 3.808 0.000 0.000 -3.808 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.712 8.712 8.712 partial forces :FCA002: 2.ATOM -2.199 -2.199 -2.199 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.711637747 8.711637747 8.711637747 partial forces :FGL002: 2.ATOM -2.198549708 -2.198549708 -2.198549708 partial forces ------- FeSi.scf0 -------- --------- :ITE348:348. 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 = 0.64142E+00 :EFG001: EFG = 1.82682 *10**21 V / m**2 V20 TOT/SRF= 1.58207 0.10262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91341 0.00000 0.00000 -0.91341 0.00000 0.00000 0.00000 -0.91341 0.00000 0.00000 -0.91341 0.00000 0.00000 0.00000 1.82682 0.00000 0.00000 1.82682 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 = 0.38468E+00 :EFG002: EFG = -3.17950 *10**21 V / m**2 V20 TOT/SRF= -2.75353 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 -3.17950 0.00000 0.00000 -3.17950 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 98.525 0.000 0.000 98.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.979 0.000 0.000 -162.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898102E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898102E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567324E-03 :DEN : DENSITY INTEGRALS = -5375.960986 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1540075 -3.1540075 -3.1540075 -3.1499589 -3.1433933 :EIG00006: -3.1433933 -3.1433933 -3.1397102 -3.1397102 -3.1383128 :EIG00011: -3.1383128 -3.1383128 -0.1814723 0.2048039 0.2048039 :EIG00016: 0.2048039 0.4034092 0.4034092 0.4034092 0.5115831 :EIG00021: 0.5115831 0.5115831 0.5397673 0.5588627 0.5588627 :EIG00026: 0.5746983 0.5746983 0.5746983 0.6181376 0.6181376 :EIG00031: 0.6181376 0.7231336 0.7231336 0.7231336 0.7324003 :EIG00036: 0.7324003 0.7888466 0.7888466 0.7888466 0.9756415 :EIG00041: 0.9756415 0.9756415 1.0166998 1.0166998 1.0603605 :EIG00046: 1.0603605 1.0603605 1.1734865 1.2533568 1.2533568 :EIG00051: 1.2533568 1.3937737 1.3937737 1.3937737 1.4912586 :EIG00056: 1.5382633 1.5429558 1.5429558 1.5429558 1.8746886 :EIG00061: 1.8746886 2.0499634 2.0499634 2.0499634 2.1086208 :EIG00066: 2.1497524 2.1497524 2.2020842 2.2020842 2.2020842 :EIG00071: 2.3173157 2.3173157 2.3173157 2.4747021 2.4747021 :EIG00076: 2.4747021 2.5107131 2.5107131 2.5434315 2.5434315 :EIG00081: 2.5434315 2.7229053 2.7229053 2.7229053 2.7759209 :EIG00086: 2.8892118 2.8892118 2.8892118 2.9040389 2.9315581 :EIG00091: 2.9315581 2.9315581 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568853 0.600951 2.00000000 :BAN00027: 27 0.570427 0.627688 2.00000000 :BAN00028: 28 0.570427 0.627688 2.00000000 :BAN00029: 29 0.601813 0.687959 2.00000000 :BAN00030: 30 0.615209 0.687959 2.00000000 :BAN00031: 31 0.618138 0.691157 2.00000000 :BAN00032: 32 0.653939 0.723134 2.00000000 :BAN00033: 33 0.672261 0.723134 2.00000000 :BAN00034: 34 0.672261 0.731116 2.00000000 :BAN00035: 35 0.694859 0.739190 2.00000000 :BAN00036: 36 0.694859 0.742416 2.00000000 :BAN00037: 37 0.750008 0.790714 0.00000000 :BAN00038: 38 0.753878 0.790714 0.00000000 :BAN00039: 39 0.774795 0.889494 0.00000000 :BAN00040: 40 0.774795 0.975641 0.00000000 :BAN00041: 41 0.900730 1.177043 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74242 :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 = 0.81523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1738 0.0241 2.1537 4.2907 0.0000 1.3948 2.5597 2.2193 0.0000 0.0000 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 -3.1447 0.0001 -3.1432 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: 0.3470 0.2281 0.4660 0.3733 6.1737 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.687328 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1566 0.0137 0.3411 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1470 0.0004 -3.1460 0.0002 -3.1454 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: 0.7507 0.2187 0.9172 0.4328 0.1563 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342362 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.178728148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7836650371 = 26.2192830514 sum_i Sigma_oo(i)*n(i)/2= 81.3497012722 *n/2= 81.434669509 :EORB -1.07337561091 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.429 0.000 0.000 -83.429 :1S 001: 1S -513.042591284 Ry :2S 001: 2S -58.974640206 Ry :2PP001: 2P* -50.676196710 Ry :2P 001: 2P -49.758827045 Ry :3S 001: 3S -5.637438529 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.153 0.000 0.000 159.153 :1S 002: 1S -130.049109742 Ry :2S 002: 2S -9.057155726 Ry :2PP002: 2P* -5.858198216 Ry :2P 002: 2P -5.810709831 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256761 0.000000 14883.050148 14889.306909 :RTO002: 2 7.338186 0.000000 1886.292308 1893.630494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6610769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001548 :DIS : CHARGE DISTANCE ( 0.0003420 for atom 1 spin 1) 0.0002484 :BIG check (qbig,qrms,qtot) 0.114D-03 0.188D-03 0.248D-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 6.56848 DISTAN 0.0000429 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000491 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.5974 Expected 0.0226 Next 0.0407 All 0.6247 :INFO : Bounds 0.884D-01 0.200D+00 0.246D+01 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 0.597 PRED 0.023 NEXT 0.041 :INFO : DMIXM and Projections 0.884D-01 0.407D-01 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.651D-04 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.832D-03 |PRATT|= 0.359D-03 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.688323 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.096 0.000 0.000 15.096 partial forces :FOR002: 2.ATOM 3.826 0.000 0.000 -3.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.716 8.716 8.716 partial forces :FCA002: 2.ATOM -2.209 -2.209 -2.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.715679199 8.715679199 8.715679199 partial forces :FGL002: 2.ATOM -2.208942012 -2.208942012 -2.208942012 partial forces ------- FeSi.scf0 -------- --------- :ITE349:349. 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 = 0.64142E+00 :EFG001: EFG = 1.82878 *10**21 V / m**2 V20 TOT/SRF= 1.58377 0.10263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91439 0.00000 0.00000 -0.91439 0.00000 0.00000 0.00000 -0.91439 0.00000 0.00000 -0.91439 0.00000 0.00000 0.00000 1.82878 0.00000 0.00000 1.82878 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 = 0.38467E+00 :EFG002: EFG = -3.17942 *10**21 V / m**2 V20 TOT/SRF= -2.75346 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58971 0.00000 0.00000 1.58971 0.00000 0.00000 0.00000 1.58971 0.00000 0.00000 1.58971 0.00000 0.00000 0.00000 -3.17942 0.00000 0.00000 -3.17942 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 98.532 0.000 0.000 98.532 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.015 0.000 0.000 -163.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567343E-03 :DEN : DENSITY INTEGRALS = -5375.965476 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539853 -3.1539853 -3.1539853 -3.1499367 -3.1433616 :EIG00006: -3.1433616 -3.1433616 -3.1396784 -3.1396784 -3.1382811 :EIG00011: -3.1382811 -3.1382811 -0.1814744 0.2048034 0.2048034 :EIG00016: 0.2048034 0.4034121 0.4034121 0.4034121 0.5115903 :EIG00021: 0.5115903 0.5115903 0.5397785 0.5588736 0.5588736 :EIG00026: 0.5747156 0.5747156 0.5747156 0.6181514 0.6181514 :EIG00031: 0.6181514 0.7231530 0.7231530 0.7231530 0.7324262 :EIG00036: 0.7324262 0.7888658 0.7888658 0.7888658 0.9756493 :EIG00041: 0.9756493 0.9756493 1.0167108 1.0167108 1.0603730 :EIG00046: 1.0603730 1.0603730 1.1734902 1.2533616 1.2533616 :EIG00051: 1.2533616 1.3937725 1.3937725 1.3937725 1.4912591 :EIG00056: 1.5382638 1.5429585 1.5429585 1.5429585 1.8746880 :EIG00061: 1.8746880 2.0499637 2.0499637 2.0499637 2.1086201 :EIG00066: 2.1497503 2.1497503 2.2020821 2.2020821 2.2020821 :EIG00071: 2.3173158 2.3173158 2.3173158 2.4747018 2.4747018 :EIG00076: 2.4747018 2.5107108 2.5107108 2.5434328 2.5434328 :EIG00081: 2.5434328 2.7229074 2.7229074 2.7229074 2.7759198 :EIG00086: 2.8892151 2.8892151 2.8892151 2.9040381 2.9315585 :EIG00091: 2.9315585 2.9315585 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568869 0.600964 2.00000000 :BAN00027: 27 0.570443 0.627705 2.00000000 :BAN00028: 28 0.570443 0.627705 2.00000000 :BAN00029: 29 0.601827 0.687982 2.00000000 :BAN00030: 30 0.615220 0.687982 2.00000000 :BAN00031: 31 0.618151 0.691178 2.00000000 :BAN00032: 32 0.653957 0.723153 2.00000000 :BAN00033: 33 0.672278 0.723153 2.00000000 :BAN00034: 34 0.672278 0.731141 2.00000000 :BAN00035: 35 0.694877 0.739211 2.00000000 :BAN00036: 36 0.694877 0.742436 2.00000000 :BAN00037: 37 0.750029 0.790731 0.00000000 :BAN00038: 38 0.753898 0.790731 0.00000000 :BAN00039: 39 0.774817 0.889509 0.00000000 :BAN00040: 40 0.774817 0.975649 0.00000000 :BAN00041: 41 0.900747 1.177042 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74244 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1741 0.0241 2.1537 4.2906 0.0000 1.3953 2.5601 2.2187 0.0000 0.0000 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 -3.1447 0.0001 -3.1432 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: 0.3470 0.2282 0.4659 0.3733 6.1740 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.696035 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1470 0.0004 -3.1460 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4329 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342523 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.178090197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7754261943 = 26.2180413915 sum_i Sigma_oo(i)*n(i)/2= 81.3418809025 *n/2= 81.4208920418 :EORB -1.07174728526 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.432 0.000 0.000 -83.432 :1S 001: 1S -513.042482476 Ry :2S 001: 2S -58.974564455 Ry :2PP001: 2P* -50.676116434 Ry :2P 001: 2P -49.758747177 Ry :3S 001: 3S -5.637408451 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.178 0.000 0.000 159.178 :1S 002: 1S -130.049117973 Ry :2S 002: 2S -9.057163765 Ry :2PP002: 2P* -5.858206255 Ry :2P 002: 2P -5.810717868 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256445 0.000000 14883.049117 14889.305563 :RTO002: 2 7.337806 0.000000 1886.292299 1893.630105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6606981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002483 :DIS : CHARGE DISTANCE ( 0.0004759 for atom 1 spin 1) 0.0003621 :BIG check (qbig,qrms,qtot) 0.159D-03 0.268D-03 0.362D-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 6.56841 DISTAN 0.0000728 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000652 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.5249 Expected 0.0407 Next 0.0227 All 1.3432 :INFO : Bounds 0.658D-01 0.200D+00 0.441D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 1.525 PRED 0.041 NEXT 0.023 :INFO : DMIXM and Projections 0.658D-01 0.227D-01 :DIRP : |BROYD|= 0.790D-04 |PRATT|= 0.834D-04 ANGLE= 107.7 DEGREES :DIRB : |BROYD|= 0.564D-03 |PRATT|= 0.360D-03 ANGLE= 99.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.687233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.100 0.000 0.000 15.100 partial forces :FOR002: 2.ATOM 3.837 0.000 0.000 -3.837 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.718 8.718 8.718 partial forces :FCA002: 2.ATOM -2.215 -2.215 -2.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.717988600 8.717988600 8.717988600 partial forces :FGL002: 2.ATOM -2.215292865 -2.215292865 -2.215292865 partial forces ------- FeSi.scf0 -------- --------- :ITE350:350. 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 = 0.64142E+00 :EFG001: EFG = 1.82688 *10**21 V / m**2 V20 TOT/SRF= 1.58213 0.10262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91344 0.00000 0.00000 -0.91344 0.00000 0.00000 0.00000 -0.91344 0.00000 0.00000 -0.91344 0.00000 0.00000 0.00000 1.82688 0.00000 0.00000 1.82688 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 = 0.38468E+00 :EFG002: EFG = -3.17946 *10**21 V / m**2 V20 TOT/SRF= -2.75349 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58973 0.00000 0.00000 1.58973 0.00000 0.00000 0.00000 1.58973 0.00000 0.00000 1.58973 0.00000 0.00000 0.00000 -3.17946 0.00000 0.00000 -3.17946 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 98.527 0.000 0.000 98.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.980 0.000 0.000 -162.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567318E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567318E-03 :DEN : DENSITY INTEGRALS = -5375.961968 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1540030 -3.1540030 -3.1540030 -3.1499544 -3.1433874 :EIG00006: -3.1433874 -3.1433874 -3.1397043 -3.1397043 -3.1383069 :EIG00011: -3.1383069 -3.1383069 -0.1814728 0.2048038 0.2048038 :EIG00016: 0.2048038 0.4034097 0.4034097 0.4034097 0.5115844 :EIG00021: 0.5115844 0.5115844 0.5397693 0.5588648 0.5588648 :EIG00026: 0.5747014 0.5747014 0.5747014 0.6181401 0.6181401 :EIG00031: 0.6181401 0.7231372 0.7231372 0.7231372 0.7324050 :EIG00036: 0.7324050 0.7888503 0.7888503 0.7888503 0.9756430 :EIG00041: 0.9756430 0.9756430 1.0167020 1.0167020 1.0603628 :EIG00046: 1.0603628 1.0603628 1.1734871 1.2533575 1.2533575 :EIG00051: 1.2533575 1.3937735 1.3937735 1.3937735 1.4912587 :EIG00056: 1.5382632 1.5429563 1.5429563 1.5429563 1.8746884 :EIG00061: 1.8746884 2.0499635 2.0499635 2.0499635 2.1086207 :EIG00066: 2.1497520 2.1497520 2.2020838 2.2020838 2.2020838 :EIG00071: 2.3173156 2.3173156 2.3173156 2.4747019 2.4747019 :EIG00076: 2.4747019 2.5107126 2.5107126 2.5434317 2.5434317 :EIG00081: 2.5434317 2.7229056 2.7229056 2.7229056 2.7759206 :EIG00086: 2.8892124 2.8892124 2.8892125 2.9040386 2.9315582 :EIG00091: 2.9315582 2.9315582 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568856 0.600953 2.00000000 :BAN00027: 27 0.570430 0.627691 2.00000000 :BAN00028: 28 0.570430 0.627691 2.00000000 :BAN00029: 29 0.601815 0.687963 2.00000000 :BAN00030: 30 0.615211 0.687963 2.00000000 :BAN00031: 31 0.618140 0.691160 2.00000000 :BAN00032: 32 0.653943 0.723137 2.00000000 :BAN00033: 33 0.672264 0.723137 2.00000000 :BAN00034: 34 0.672264 0.731120 2.00000000 :BAN00035: 35 0.694862 0.739194 2.00000000 :BAN00036: 36 0.694862 0.742420 2.00000000 :BAN00037: 37 0.750012 0.790717 0.00000000 :BAN00038: 38 0.753881 0.790717 0.00000000 :BAN00039: 39 0.774799 0.889497 0.00000000 :BAN00040: 40 0.774799 0.975643 0.00000000 :BAN00041: 41 0.900733 1.177043 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74242 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1742 0.0241 2.1537 4.2906 0.0000 1.3953 2.5602 2.2187 0.0000 0.0000 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 -3.1447 0.0001 -3.1432 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: 0.3470 0.2282 0.4659 0.3733 6.1741 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.697522 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1470 0.0004 -3.1460 0.0002 -3.1454 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: 0.7507 0.2186 0.9171 0.4329 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342604 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.179079323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7754261943 = 26.2180413915 sum_i Sigma_oo(i)*n(i)/2= 81.3418809025 *n/2= 81.4208920418 :EORB -1.07174728526 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.429 0.000 0.000 -83.429 :1S 001: 1S -513.042564653 Ry :2S 001: 2S -58.974622836 Ry :2PP001: 2P* -50.676178099 Ry :2P 001: 2P -49.758808545 Ry :3S 001: 3S -5.637432813 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.152 0.000 0.000 159.152 :1S 002: 1S -130.049111752 Ry :2S 002: 2S -9.057157692 Ry :2PP002: 2P* -5.858200180 Ry :2P 002: 2P -5.810711794 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256401 0.000000 14883.049892 14889.306294 :RTO002: 2 7.337708 0.000000 1886.292306 1893.630014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6604709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8375954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002963 :DIS : CHARGE DISTANCE ( 0.0005858 for atom 1 spin 1) 0.0004410 :BIG check (qbig,qrms,qtot) 0.195D-03 0.328D-03 0.441D-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 6.56844 DISTAN 0.0000824 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000816 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.1919 Expected 0.0227 Next 0.0184 All 1.2433 :INFO : Bounds 0.529D-01 0.200D+00 0.542D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 1.192 PRED 0.023 NEXT 0.018 :INFO : DMIXM and Projections 0.529D-01 0.184D-01 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.805D-04 ANGLE= 43.9 DEGREES :DIRB : |BROYD|= 0.850D-04 |PRATT|= 0.361D-03 ANGLE= 54.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.687264 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.098 0.000 0.000 15.098 partial forces :FOR002: 2.ATOM 3.828 0.000 0.000 -3.828 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.717 8.717 8.717 partial forces :FCA002: 2.ATOM -2.210 -2.210 -2.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.716833899 8.716833899 8.716833899 partial forces :FGL002: 2.ATOM -2.210096713 -2.210096713 -2.210096713 partial forces ------- FeSi.scf0 -------- --------- :ITE351:351. 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 = 0.64142E+00 :EFG001: EFG = 1.82732 *10**21 V / m**2 V20 TOT/SRF= 1.58251 0.10262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91366 0.00000 0.00000 -0.91366 0.00000 0.00000 0.00000 -0.91366 0.00000 0.00000 -0.91366 0.00000 0.00000 0.00000 1.82732 0.00000 0.00000 1.82732 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 = 0.38467E+00 :EFG002: EFG = -3.17946 *10**21 V / m**2 V20 TOT/SRF= -2.75349 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58973 0.00000 0.00000 1.58973 0.00000 0.00000 0.00000 1.58973 0.00000 0.00000 1.58973 0.00000 0.00000 0.00000 -3.17946 0.00000 0.00000 -3.17946 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 98.528 0.000 0.000 98.528 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.988 0.000 0.000 -162.988 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898041E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567326E-03 :DEN : DENSITY INTEGRALS = -5375.962720 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539983 -3.1539983 -3.1539983 -3.1499497 -3.1433810 :EIG00006: -3.1433810 -3.1433810 -3.1396978 -3.1396978 -3.1383005 :EIG00011: -3.1383005 -3.1383005 -0.1814732 0.2048037 0.2048037 :EIG00016: 0.2048037 0.4034103 0.4034103 0.4034103 0.5115860 :EIG00021: 0.5115860 0.5115860 0.5397719 0.5588671 0.5588671 :EIG00026: 0.5747051 0.5747051 0.5747051 0.6181430 0.6181430 :EIG00031: 0.6181430 0.7231413 0.7231413 0.7231413 0.7324104 :EIG00036: 0.7324104 0.7888544 0.7888544 0.7888544 0.9756446 :EIG00041: 0.9756446 0.9756446 1.0167042 1.0167042 1.0603653 :EIG00046: 1.0603653 1.0603653 1.1734879 1.2533586 1.2533586 :EIG00051: 1.2533586 1.3937732 1.3937732 1.3937732 1.4912588 :EIG00056: 1.5382635 1.5429568 1.5429568 1.5429568 1.8746882 :EIG00061: 1.8746882 2.0499635 2.0499635 2.0499635 2.1086206 :EIG00066: 2.1497516 2.1497516 2.2020833 2.2020833 2.2020833 :EIG00071: 2.3173156 2.3173156 2.3173156 2.4747019 2.4747019 :EIG00076: 2.4747019 2.5107121 2.5107121 2.5434320 2.5434320 :EIG00081: 2.5434320 2.7229060 2.7229061 2.7229061 2.7759204 :EIG00086: 2.8892132 2.8892132 2.8892132 2.9040386 2.9315582 :EIG00091: 2.9315582 2.9315582 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568859 0.600956 2.00000000 :BAN00027: 27 0.570433 0.627695 2.00000000 :BAN00028: 28 0.570433 0.627695 2.00000000 :BAN00029: 29 0.601818 0.687968 2.00000000 :BAN00030: 30 0.615213 0.687968 2.00000000 :BAN00031: 31 0.618143 0.691165 2.00000000 :BAN00032: 32 0.653946 0.723141 2.00000000 :BAN00033: 33 0.672268 0.723141 2.00000000 :BAN00034: 34 0.672268 0.731126 2.00000000 :BAN00035: 35 0.694866 0.739198 2.00000000 :BAN00036: 36 0.694866 0.742424 2.00000000 :BAN00037: 37 0.750016 0.790721 0.00000000 :BAN00038: 38 0.753886 0.790721 0.00000000 :BAN00039: 39 0.774804 0.889500 0.00000000 :BAN00040: 40 0.774804 0.975645 0.00000000 :BAN00041: 41 0.900736 1.177043 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74242 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1741 0.0241 2.1537 4.2906 0.0000 1.3953 2.5601 2.2187 0.0000 0.0000 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 -3.1447 0.0001 -3.1432 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: 0.3470 0.2282 0.4659 0.3733 6.1741 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.697208 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1470 0.0004 -3.1460 0.0002 -3.1454 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: 0.7507 0.2186 0.9172 0.4329 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342583 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.178825267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7754261943 = 26.2180413915 sum_i Sigma_oo(i)*n(i)/2= 81.3418809025 *n/2= 81.4208920418 :EORB -1.07174728526 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.430 0.000 0.000 -83.430 :1S 001: 1S -513.042548723 Ry :2S 001: 2S -58.974610421 Ry :2PP001: 2P* -50.676165175 Ry :2P 001: 2P -49.758795668 Ry :3S 001: 3S -5.637426641 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.158 0.000 0.000 159.158 :1S 002: 1S -130.049114013 Ry :2S 002: 2S -9.057159601 Ry :2PP002: 2P* -5.858202113 Ry :2P 002: 2P -5.810713725 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256410 0.000000 14883.049744 14889.306154 :RTO002: 2 7.337735 0.000000 1886.292309 1893.630044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6605295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8379001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002835 :DIS : CHARGE DISTANCE ( 0.0005552 for atom 1 spin 1) 0.0004194 :BIG check (qbig,qrms,qtot) 0.185D-03 0.312D-03 0.419D-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 6.56844 DISTAN 0.0000795 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000772 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9561 Expected 0.0184 Next 0.0244 All 0.9473 :INFO : Bounds 0.559D-01 0.200D+00 0.409D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 0.956 PRED 0.018 NEXT 0.024 :INFO : DMIXM and Projections 0.559D-01 0.244D-01 :DIRP : |BROYD|= 0.313D-03 |PRATT|= 0.879D-04 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.182D-02 |PRATT|= 0.362D-03 ANGLE= 78.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.687256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.098 0.000 0.000 15.098 partial forces :FOR002: 2.ATOM 3.830 0.000 0.000 -3.830 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.717 8.717 8.717 partial forces :FCA002: 2.ATOM -2.211 -2.211 -2.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.716833899 8.716833899 8.716833899 partial forces :FGL002: 2.ATOM -2.211251413 -2.211251413 -2.211251413 partial forces ------- FeSi.scf0 -------- --------- :ITE352:352. 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 = 0.64142E+00 :EFG001: EFG = 1.83142 *10**21 V / m**2 V20 TOT/SRF= 1.58606 0.10266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91571 0.00000 0.00000 -0.91571 0.00000 0.00000 0.00000 -0.91571 0.00000 0.00000 -0.91571 0.00000 0.00000 0.00000 1.83142 0.00000 0.00000 1.83142 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 = 0.38467E+00 :EFG002: EFG = -3.17929 *10**21 V / m**2 V20 TOT/SRF= -2.75335 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58965 0.00000 0.00000 1.58965 0.00000 0.00000 0.00000 1.58965 0.00000 0.00000 1.58965 0.00000 0.00000 0.00000 -3.17929 0.00000 0.00000 -3.17929 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 98.541 0.000 0.000 98.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.065 0.000 0.000 -163.065 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567347E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567347E-03 :DEN : DENSITY INTEGRALS = -5375.972131 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96494 -0.82469 v5,v5c,v5x 0.14026 0.96494 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539545 -3.1539545 -3.1539545 -3.1499060 -3.1433171 :EIG00006: -3.1433171 -3.1433171 -3.1396337 -3.1396337 -3.1382365 :EIG00011: -3.1382365 -3.1382365 -0.1814771 0.2048029 0.2048029 :EIG00016: 0.2048029 0.4034161 0.4034161 0.4034161 0.5116002 :EIG00021: 0.5116002 0.5116002 0.5397936 0.5588886 0.5588886 :EIG00026: 0.5747395 0.5747395 0.5747395 0.6181705 0.6181705 :EIG00031: 0.6181705 0.7231800 0.7231800 0.7231800 0.7324623 :EIG00036: 0.7324623 0.7888927 0.7888927 0.7888927 0.9756605 :EIG00041: 0.9756605 0.9756605 1.0167264 1.0167264 1.0603908 :EIG00046: 1.0603908 1.0603908 1.1734954 1.2533681 1.2533681 :EIG00051: 1.2533681 1.3937710 1.3937710 1.3937710 1.4912599 :EIG00056: 1.5382644 1.5429626 1.5429626 1.5429626 1.8746874 :EIG00061: 1.8746874 2.0499644 2.0499644 2.0499644 2.1086190 :EIG00066: 2.1497477 2.1497477 2.2020797 2.2020797 2.2020797 :EIG00071: 2.3173162 2.3173162 2.3173162 2.4747015 2.4747015 :EIG00076: 2.4747015 2.5107079 2.5107079 2.5434348 2.5434348 :EIG00081: 2.5434348 2.7229104 2.7229104 2.7229104 2.7759185 :EIG00086: 2.8892197 2.8892197 2.8892197 2.9040370 2.9315592 :EIG00091: 2.9315592 2.9315592 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568890 0.600983 2.00000000 :BAN00027: 27 0.570464 0.627728 2.00000000 :BAN00028: 28 0.570464 0.627728 2.00000000 :BAN00029: 29 0.601847 0.688014 2.00000000 :BAN00030: 30 0.615234 0.688014 2.00000000 :BAN00031: 31 0.618171 0.691207 2.00000000 :BAN00032: 32 0.653982 0.723180 2.00000000 :BAN00033: 33 0.672302 0.723180 2.00000000 :BAN00034: 34 0.672302 0.731177 2.00000000 :BAN00035: 35 0.694901 0.739241 2.00000000 :BAN00036: 36 0.694901 0.742463 2.00000000 :BAN00037: 37 0.750059 0.790755 0.00000000 :BAN00038: 38 0.753927 0.790755 0.00000000 :BAN00039: 39 0.774846 0.889531 0.00000000 :BAN00040: 40 0.774846 0.975660 0.00000000 :BAN00041: 41 0.900772 1.177040 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74246 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3953 2.5600 2.2186 0.0000 0.0000 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 -3.1447 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1738 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.693544 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1567 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1470 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9172 0.4329 0.1563 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342391 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.176393134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7754261943 = 26.2180413915 sum_i Sigma_oo(i)*n(i)/2= 81.3418809025 *n/2= 81.4208920418 :EORB -1.07174728526 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.436 0.000 0.000 -83.436 :1S 001: 1S -513.042318123 Ry :2S 001: 2S -58.974452354 Ry :2PP001: 2P* -50.675997221 Ry :2P 001: 2P -49.758628605 Ry :3S 001: 3S -5.637366324 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.212 0.000 0.000 159.212 :1S 002: 1S -130.049126971 Ry :2S 002: 2S -9.057173637 Ry :2PP002: 2P* -5.858216044 Ry :2P 002: 2P -5.810727656 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256533 0.000000 14883.047567 14889.304099 :RTO002: 2 7.337968 0.000000 1886.292270 1893.630238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6610850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001660 :DIS : CHARGE DISTANCE ( 0.0003673 for atom 1 spin 1) 0.0002667 :BIG check (qbig,qrms,qtot) 0.122D-03 0.202D-03 0.267D-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 6.56828 DISTAN 0.0000609 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000492 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.7044 Expected 0.0244 Next 0.0450 All 0.6452 :INFO : Bounds 0.866D-01 0.200D+00 0.222D+01 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 4.452 RED 0.704 PRED 0.024 NEXT 0.045 :INFO : DMIXM and Projections 0.866D-01 0.450D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.103D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.884D-04 |PRATT|= 0.362D-03 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.687177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.105 0.000 0.000 15.105 partial forces :FOR002: 2.ATOM 3.853 0.000 0.000 -3.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.721 8.721 8.721 partial forces :FCA002: 2.ATOM -2.225 -2.225 -2.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.720875351 8.720875351 8.720875351 partial forces :FGL002: 2.ATOM -2.224530468 -2.224530468 -2.224530468 partial forces ------- FeSi.scf0 -------- --------- :ITE353:353. 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 = 0.64142E+00 :EFG001: EFG = 1.83075 *10**21 V / m**2 V20 TOT/SRF= 1.58548 0.10265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91538 0.00000 0.00000 -0.91538 0.00000 0.00000 0.00000 -0.91538 0.00000 0.00000 -0.91538 0.00000 0.00000 0.00000 1.83075 0.00000 0.00000 1.83075 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 = 0.38467E+00 :EFG002: EFG = -3.17928 *10**21 V / m**2 V20 TOT/SRF= -2.75334 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58964 0.00000 0.00000 1.58964 0.00000 0.00000 0.00000 1.58964 0.00000 0.00000 1.58964 0.00000 0.00000 0.00000 -3.17928 0.00000 0.00000 -3.17928 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 98.541 0.000 0.000 98.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.052 0.000 0.000 -163.052 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567320E-03 :DEN : DENSITY INTEGRALS = -5375.971732 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96494 -0.82469 v5,v5c,v5x 0.14026 0.96494 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539543 -3.1539543 -3.1539543 -3.1499057 -3.1433187 :EIG00006: -3.1433187 -3.1433187 -3.1396353 -3.1396353 -3.1382382 :EIG00011: -3.1382382 -3.1382382 -0.1814770 0.2048029 0.2048029 :EIG00016: 0.2048029 0.4034161 0.4034161 0.4034161 0.5116003 :EIG00021: 0.5116003 0.5116003 0.5397938 0.5588886 0.5588886 :EIG00026: 0.5747389 0.5747389 0.5747389 0.6181700 0.6181700 :EIG00031: 0.6181700 0.7231795 0.7231795 0.7231795 0.7324610 :EIG00036: 0.7324610 0.7888925 0.7888925 0.7888925 0.9756603 :EIG00041: 0.9756603 0.9756603 1.0167261 1.0167261 1.0603901 :EIG00046: 1.0603901 1.0603901 1.1734953 1.2533680 1.2533680 :EIG00051: 1.2533680 1.3937711 1.3937711 1.3937711 1.4912599 :EIG00056: 1.5382645 1.5429623 1.5429623 1.5429623 1.8746873 :EIG00061: 1.8746873 2.0499643 2.0499643 2.0499643 2.1086194 :EIG00066: 2.1497477 2.1497477 2.2020796 2.2020796 2.2020796 :EIG00071: 2.3173161 2.3173161 2.3173161 2.4747015 2.4747015 :EIG00076: 2.4747015 2.5107078 2.5107078 2.5434347 2.5434347 :EIG00081: 2.5434347 2.7229102 2.7229102 2.7229102 2.7759183 :EIG00086: 2.8892198 2.8892198 2.8892198 2.9040372 2.9315593 :EIG00091: 2.9315593 2.9315593 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568890 0.600982 2.00000000 :BAN00027: 27 0.570464 0.627728 2.00000000 :BAN00028: 28 0.570464 0.627728 2.00000000 :BAN00029: 29 0.601847 0.688013 2.00000000 :BAN00030: 30 0.615234 0.688013 2.00000000 :BAN00031: 31 0.618170 0.691206 2.00000000 :BAN00032: 32 0.653981 0.723180 2.00000000 :BAN00033: 33 0.672302 0.723180 2.00000000 :BAN00034: 34 0.672302 0.731176 2.00000000 :BAN00035: 35 0.694901 0.739241 2.00000000 :BAN00036: 36 0.694901 0.742462 2.00000000 :BAN00037: 37 0.750059 0.790755 0.00000000 :BAN00038: 38 0.753927 0.790755 0.00000000 :BAN00039: 39 0.774846 0.889530 0.00000000 :BAN00040: 40 0.774846 0.975660 0.00000000 :BAN00041: 41 0.900771 1.177040 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74246 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3953 2.5600 2.2186 0.0000 0.0000 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 -3.1447 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1738 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.693910 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1567 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1470 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9172 0.4329 0.1563 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342396 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.176430101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7754261943 = 26.2180413915 sum_i Sigma_oo(i)*n(i)/2= 81.3418809025 *n/2= 81.4208920418 :EORB -1.07174728526 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.434 0.000 0.000 -83.434 :1S 001: 1S -513.042329199 Ry :2S 001: 2S -58.974458152 Ry :2PP001: 2P* -50.676003699 Ry :2P 001: 2P -49.758635021 Ry :3S 001: 3S -5.637367393 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.201 0.000 0.000 159.201 :1S 002: 1S -130.049129439 Ry :2S 002: 2S -9.057175004 Ry :2PP002: 2P* -5.858217488 Ry :2P 002: 2P -5.810729097 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256526 0.000000 14883.047672 14889.304198 :RTO002: 2 7.337969 0.000000 1886.292285 1893.630255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6610760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001657 :DIS : CHARGE DISTANCE ( 0.0003643 for atom 1 spin 1) 0.0002650 :BIG check (qbig,qrms,qtot) 0.121D-03 0.200D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.56826 DISTAN 0.0000609 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000490 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9983 Expected 0.0450 Next 0.0402 All 0.9969 :INFO : Bounds 0.869D-01 0.200D+00 0.248D+01 0.869D-01 :DIRM : MEMORY 8/8 RESCALE 4.323 RED 0.998 PRED 0.045 NEXT 0.040 :INFO : DMIXM and Projections 0.869D-01 0.402D-01 :DIRP : |BROYD|= 0.249D-04 |PRATT|= 0.100D-03 ANGLE= 97.9 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.361D-03 ANGLE= 113.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.687178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.107 0.000 0.000 15.107 partial forces :FOR002: 2.ATOM 3.851 0.000 0.000 -3.851 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.722 8.722 8.722 partial forces :FCA002: 2.ATOM -2.223 -2.223 -2.223 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.722030051 8.722030051 8.722030051 partial forces :FGL002: 2.ATOM -2.223375768 -2.223375768 -2.223375768 partial forces ------- FeSi.scf0 -------- --------- :ITE354:354. 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 = 0.64142E+00 :EFG001: EFG = 1.83164 *10**21 V / m**2 V20 TOT/SRF= 1.58624 0.10266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91582 0.00000 0.00000 -0.91582 0.00000 0.00000 0.00000 -0.91582 0.00000 0.00000 -0.91582 0.00000 0.00000 0.00000 1.83164 0.00000 0.00000 1.83164 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 = 0.38467E+00 :EFG002: EFG = -3.17929 *10**21 V / m**2 V20 TOT/SRF= -2.75334 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58964 0.00000 0.00000 1.58964 0.00000 0.00000 0.00000 1.58964 0.00000 0.00000 1.58964 0.00000 0.00000 0.00000 -3.17929 0.00000 0.00000 -3.17929 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 98.541 0.000 0.000 98.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.068 0.000 0.000 -163.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567340E-03 :DEN : DENSITY INTEGRALS = -5375.972289 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96494 -0.82469 v5,v5c,v5x 0.14026 0.96494 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539548 -3.1539548 -3.1539548 -3.1499063 -3.1433165 :EIG00006: -3.1433165 -3.1433165 -3.1396331 -3.1396331 -3.1382360 :EIG00011: -3.1382360 -3.1382360 -0.1814770 0.2048031 0.2048031 :EIG00016: 0.2048031 0.4034162 0.4034162 0.4034162 0.5116001 :EIG00021: 0.5116001 0.5116001 0.5397934 0.5588887 0.5588887 :EIG00026: 0.5747397 0.5747397 0.5747397 0.6181708 0.6181708 :EIG00031: 0.6181708 0.7231802 0.7231802 0.7231802 0.7324627 :EIG00036: 0.7324627 0.7888927 0.7888927 0.7888927 0.9756606 :EIG00041: 0.9756606 0.9756606 1.0167266 1.0167266 1.0603912 :EIG00046: 1.0603912 1.0603912 1.1734955 1.2533682 1.2533682 :EIG00051: 1.2533682 1.3937712 1.3937712 1.3937712 1.4912600 :EIG00056: 1.5382645 1.5429629 1.5429629 1.5429629 1.8746875 :EIG00061: 1.8746875 2.0499645 2.0499645 2.0499645 2.1086190 :EIG00066: 2.1497478 2.1497478 2.2020798 2.2020798 2.2020798 :EIG00071: 2.3173164 2.3173164 2.3173164 2.4747016 2.4747016 :EIG00076: 2.4747016 2.5107081 2.5107081 2.5434349 2.5434349 :EIG00081: 2.5434349 2.7229105 2.7229106 2.7229106 2.7759186 :EIG00086: 2.8892198 2.8892198 2.8892198 2.9040370 2.9315593 :EIG00091: 2.9315593 2.9315593 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568891 0.600983 2.00000000 :BAN00027: 27 0.570464 0.627728 2.00000000 :BAN00028: 28 0.570464 0.627728 2.00000000 :BAN00029: 29 0.601847 0.688015 2.00000000 :BAN00030: 30 0.615234 0.688015 2.00000000 :BAN00031: 31 0.618171 0.691207 2.00000000 :BAN00032: 32 0.653982 0.723180 2.00000000 :BAN00033: 33 0.672302 0.723180 2.00000000 :BAN00034: 34 0.672302 0.731178 2.00000000 :BAN00035: 35 0.694901 0.739242 2.00000000 :BAN00036: 36 0.694901 0.742463 2.00000000 :BAN00037: 37 0.750060 0.790755 0.00000000 :BAN00038: 38 0.753927 0.790755 0.00000000 :BAN00039: 39 0.774847 0.889531 0.00000000 :BAN00040: 40 0.774847 0.975661 0.00000000 :BAN00041: 41 0.900772 1.177041 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74246 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3953 2.5600 2.2186 0.0000 0.0000 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 -3.1447 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1738 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.693377 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1567 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1470 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9172 0.4329 0.1563 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342390 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.176380205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7754261943 = 26.2180413915 sum_i Sigma_oo(i)*n(i)/2= 81.3418809025 *n/2= 81.4208920418 :EORB -1.07174728526 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.436 0.000 0.000 -83.436 :1S 001: 1S -513.042313651 Ry :2S 001: 2S -58.974449710 Ry :2PP001: 2P* -50.675994324 Ry :2P 001: 2P -49.758625730 Ry :3S 001: 3S -5.637365997 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.214 0.000 0.000 159.214 :1S 002: 1S -130.049126555 Ry :2S 002: 2S -9.057173243 Ry :2PP002: 2P* -5.858215648 Ry :2P 002: 2P -5.810727261 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256536 0.000000 14883.047524 14889.304060 :RTO002: 2 7.337966 0.000000 1886.292268 1893.630234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6610864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001667 :DIS : CHARGE DISTANCE ( 0.0003706 for atom 1 spin 1) 0.0002686 :BIG check (qbig,qrms,qtot) 0.124D-03 0.203D-03 0.269D-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 6.56828 DISTAN 0.0000612 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000494 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0061 Expected 0.0402 Next 0.0381 All 1.0074 :INFO : Bounds 0.862D-01 0.200D+00 0.263D+01 0.862D-01 :DIRM : MEMORY 8/8 RESCALE 4.210 RED 1.006 PRED 0.040 NEXT 0.038 :INFO : DMIXM and Projections 0.862D-01 0.381D-01 :DIRP : |BROYD|= 0.260D-04 |PRATT|= 0.971D-04 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.781D-04 |PRATT|= 0.360D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.687177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.105 0.000 0.000 15.105 partial forces :FOR002: 2.ATOM 3.854 0.000 0.000 -3.854 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.721 8.721 8.721 partial forces :FCA002: 2.ATOM -2.225 -2.225 -2.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.720875351 8.720875351 8.720875351 partial forces :FGL002: 2.ATOM -2.225107819 -2.225107819 -2.225107819 partial forces ------- FeSi.scf0 -------- --------- :ITE355:355. 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 = 0.64142E+00 :EFG001: EFG = 1.83144 *10**21 V / m**2 V20 TOT/SRF= 1.58607 0.10266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91572 0.00000 0.00000 -0.91572 0.00000 0.00000 0.00000 -0.91572 0.00000 0.00000 -0.91572 0.00000 0.00000 0.00000 1.83144 0.00000 0.00000 1.83144 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 = 0.38467E+00 :EFG002: EFG = -3.17930 *10**21 V / m**2 V20 TOT/SRF= -2.75336 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58965 0.00000 0.00000 1.58965 0.00000 0.00000 0.00000 1.58965 0.00000 0.00000 1.58965 0.00000 0.00000 0.00000 -3.17930 0.00000 0.00000 -3.17930 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 98.540 0.000 0.000 98.540 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.068 0.000 0.000 -163.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567374E-03 :DEN : DENSITY INTEGRALS = -5375.972036 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96494 -0.82469 v5,v5c,v5x 0.14026 0.96494 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539545 -3.1539545 -3.1539545 -3.1499059 -3.1433174 :EIG00006: -3.1433174 -3.1433174 -3.1396340 -3.1396340 -3.1382369 :EIG00011: -3.1382369 -3.1382369 -0.1814773 0.2048027 0.2048027 :EIG00016: 0.2048027 0.4034160 0.4034160 0.4034160 0.5116001 :EIG00021: 0.5116001 0.5116001 0.5397936 0.5588885 0.5588885 :EIG00026: 0.5747394 0.5747394 0.5747394 0.6181703 0.6181703 :EIG00031: 0.6181703 0.7231799 0.7231799 0.7231799 0.7324620 :EIG00036: 0.7324620 0.7888926 0.7888926 0.7888926 0.9756603 :EIG00041: 0.9756603 0.9756603 1.0167262 1.0167262 1.0603905 :EIG00046: 1.0603905 1.0603905 1.1734952 1.2533680 1.2533680 :EIG00051: 1.2533680 1.3937708 1.3937708 1.3937708 1.4912598 :EIG00056: 1.5382643 1.5429624 1.5429624 1.5429624 1.8746871 :EIG00061: 1.8746871 2.0499641 2.0499641 2.0499641 2.1086189 :EIG00066: 2.1497475 2.1497475 2.2020794 2.2020794 2.2020794 :EIG00071: 2.3173160 2.3173160 2.3173160 2.4747013 2.4747013 :EIG00076: 2.4747013 2.5107077 2.5107077 2.5434346 2.5434346 :EIG00081: 2.5434346 2.7229102 2.7229102 2.7229102 2.7759183 :EIG00086: 2.8892195 2.8892195 2.8892195 2.9040369 2.9315590 :EIG00091: 2.9315590 2.9315590 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568890 0.600983 2.00000000 :BAN00027: 27 0.570464 0.627728 2.00000000 :BAN00028: 28 0.570464 0.627728 2.00000000 :BAN00029: 29 0.601847 0.688014 2.00000000 :BAN00030: 30 0.615234 0.688014 2.00000000 :BAN00031: 31 0.618170 0.691206 2.00000000 :BAN00032: 32 0.653982 0.723180 2.00000000 :BAN00033: 33 0.672302 0.723180 2.00000000 :BAN00034: 34 0.672302 0.731177 2.00000000 :BAN00035: 35 0.694901 0.739241 2.00000000 :BAN00036: 36 0.694901 0.742463 2.00000000 :BAN00037: 37 0.750059 0.790755 0.00000000 :BAN00038: 38 0.753927 0.790755 0.00000000 :BAN00039: 39 0.774846 0.889531 0.00000000 :BAN00040: 40 0.774846 0.975660 0.00000000 :BAN00041: 41 0.900772 1.177040 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74246 :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 = 0.81515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1742 0.0241 2.1537 4.2906 0.0000 1.3952 2.5597 2.2193 0.0000 0.0000 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 -3.1447 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1741 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.676019 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1470 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9171 0.4329 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342770 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.176047910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7716300307 = 26.2174484706 sum_i Sigma_oo(i)*n(i)/2= 81.3382340648 *n/2= 81.4108956381 :EORB -1.06992444814 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.436 0.000 0.000 -83.436 :1S 001: 1S -513.042320732 Ry :2S 001: 2S -58.974454365 Ry :2PP001: 2P* -50.675999340 Ry :2P 001: 2P -49.758630713 Ry :3S 001: 3S -5.637366546 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.215 0.000 0.000 159.215 :1S 002: 1S -130.049126473 Ry :2S 002: 2S -9.057173578 Ry :2PP002: 2P* -5.858215953 Ry :2P 002: 2P -5.810727567 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256328 0.000000 14883.047591 14889.303919 :RTO002: 2 7.337863 0.000000 1886.292267 1893.630130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6603464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002726 :DIS : CHARGE DISTANCE ( 0.0006360 for atom 1 spin 1) 0.0004543 :BIG check (qbig,qrms,qtot) 0.212D-03 0.346D-03 0.454D-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 6.56830 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000774 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.3858 Expected 0.0381 Next 0.0238 All 1.5428 :INFO : Bounds 0.559D-01 0.200D+00 0.420D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 1.386 PRED 0.038 NEXT 0.024 :INFO : DMIXM and Projections 0.559D-01 0.238D-01 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.733D-04 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.796D-04 |PRATT|= 0.360D-03 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.684997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.104 0.000 0.000 15.104 partial forces :FOR002: 2.ATOM 3.853 0.000 0.000 -3.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.720 8.720 8.720 partial forces :FCA002: 2.ATOM -2.225 -2.225 -2.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.720298000 8.720298000 8.720298000 partial forces :FGL002: 2.ATOM -2.224530468 -2.224530468 -2.224530468 partial forces ------- FeSi.scf0 -------- --------- :ITE356:356. 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 = 0.64142E+00 :EFG001: EFG = 1.83118 *10**21 V / m**2 V20 TOT/SRF= 1.58585 0.10266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91559 0.00000 0.00000 -0.91559 0.00000 0.00000 0.00000 -0.91559 0.00000 0.00000 -0.91559 0.00000 0.00000 0.00000 1.83118 0.00000 0.00000 1.83118 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 = 0.38467E+00 :EFG002: EFG = -3.17928 *10**21 V / m**2 V20 TOT/SRF= -2.75334 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58964 0.00000 0.00000 1.58964 0.00000 0.00000 0.00000 1.58964 0.00000 0.00000 1.58964 0.00000 0.00000 0.00000 -3.17928 0.00000 0.00000 -3.17928 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 98.541 0.000 0.000 98.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.061 0.000 0.000 -163.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567338E-03 :DEN : DENSITY INTEGRALS = -5375.972485 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96494 -0.82469 v5,v5c,v5x 0.14026 0.96494 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539505 -3.1539505 -3.1539505 -3.1499019 -3.1433134 :EIG00006: -3.1433134 -3.1433134 -3.1396300 -3.1396300 -3.1382328 :EIG00011: -3.1382328 -3.1382328 -0.1814773 0.2048028 0.2048028 :EIG00016: 0.2048028 0.4034166 0.4034166 0.4034166 0.5116016 :EIG00021: 0.5116016 0.5116016 0.5397958 0.5588904 0.5588904 :EIG00026: 0.5747418 0.5747418 0.5747418 0.6181723 0.6181723 :EIG00031: 0.6181723 0.7231828 0.7231828 0.7231828 0.7324653 :EIG00036: 0.7324653 0.7888957 0.7888957 0.7888957 0.9756617 :EIG00041: 0.9756617 0.9756617 1.0167279 1.0167279 1.0603922 :EIG00046: 1.0603922 1.0603922 1.1734959 1.2533688 1.2533688 :EIG00051: 1.2533688 1.3937708 1.3937708 1.3937708 1.4912601 :EIG00056: 1.5382647 1.5429628 1.5429628 1.5429628 1.8746872 :EIG00061: 1.8746872 2.0499643 2.0499643 2.0499643 2.1086193 :EIG00066: 2.1497474 2.1497474 2.2020793 2.2020793 2.2020793 :EIG00071: 2.3173162 2.3173162 2.3173162 2.4747015 2.4747015 :EIG00076: 2.4747015 2.5107075 2.5107075 2.5434349 2.5434349 :EIG00081: 2.5434349 2.7229106 2.7229106 2.7229106 2.7759182 :EIG00086: 2.8892203 2.8892203 2.8892203 2.9040372 2.9315593 :EIG00091: 2.9315593 2.9315593 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568893 0.600985 2.00000000 :BAN00027: 27 0.570466 0.627731 2.00000000 :BAN00028: 28 0.570466 0.627731 2.00000000 :BAN00029: 29 0.601849 0.688017 2.00000000 :BAN00030: 30 0.615235 0.688017 2.00000000 :BAN00031: 31 0.618172 0.691209 2.00000000 :BAN00032: 32 0.653984 0.723183 2.00000000 :BAN00033: 33 0.672305 0.723183 2.00000000 :BAN00034: 34 0.672305 0.731180 2.00000000 :BAN00035: 35 0.694904 0.739244 2.00000000 :BAN00036: 36 0.694904 0.742466 2.00000000 :BAN00037: 37 0.750063 0.790757 0.00000000 :BAN00038: 38 0.753930 0.790757 0.00000000 :BAN00039: 39 0.774849 0.889533 0.00000000 :BAN00040: 40 0.774849 0.975662 0.00000000 :BAN00041: 41 0.900774 1.177040 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74247 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1742 0.0241 2.1537 4.2906 0.0000 1.3952 2.5597 2.2193 0.0000 0.0000 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 -3.1447 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1741 0.6314 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.676035 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1470 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9171 0.4329 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342757 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.175867739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7716300307 = 26.2174484706 sum_i Sigma_oo(i)*n(i)/2= 81.3382340648 *n/2= 81.4108956381 :EORB -1.06992444814 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.436 0.000 0.000 -83.436 :1S 001: 1S -513.042311973 Ry :2S 001: 2S -58.974446240 Ry :2PP001: 2P* -50.675991069 Ry :2P 001: 2P -49.758622456 Ry :3S 001: 3S -5.637362338 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.208 0.000 0.000 159.208 :1S 002: 1S -130.049129538 Ry :2S 002: 2S -9.057175691 Ry :2PP002: 2P* -5.858218131 Ry :2P 002: 2P -5.810729741 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256332 0.000000 14883.047519 14889.303851 :RTO002: 2 7.337883 0.000000 1886.292276 1893.630158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6603845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002632 :DIS : CHARGE DISTANCE ( 0.0006212 for atom 1 spin 1) 0.0004422 :BIG check (qbig,qrms,qtot) 0.207D-03 0.337D-03 0.442D-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 6.56827 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000751 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9738 Expected 0.0238 Next 0.1264 All 0.9700 :INFO : Bounds 0.576D-01 0.200D+00 0.791D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.974 PRED 0.024 NEXT 0.126 :INFO : DMIXM and Projections 0.576D-01 0.126D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.741D-04 ANGLE= 90.4 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.360D-03 ANGLE= 80.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6844123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.684992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.105 0.000 0.000 15.105 partial forces :FOR002: 2.ATOM 3.853 0.000 0.000 -3.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.721 8.721 8.721 partial forces :FCA002: 2.ATOM -2.225 -2.225 -2.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.720875351 8.720875351 8.720875351 partial forces :FGL002: 2.ATOM -2.224530468 -2.224530468 -2.224530468 partial forces ------- FeSi.scf0 -------- --------- :ITE357:357. 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 = 0.64142E+00 :EFG001: EFG = 1.82956 *10**21 V / m**2 V20 TOT/SRF= 1.58445 0.10264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91478 0.00000 0.00000 -0.91478 0.00000 0.00000 0.00000 -0.91478 0.00000 0.00000 -0.91478 0.00000 0.00000 0.00000 1.82956 0.00000 0.00000 1.82956 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 = 0.38467E+00 :EFG002: EFG = -3.17942 *10**21 V / m**2 V20 TOT/SRF= -2.75346 0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58971 0.00000 0.00000 1.58971 0.00000 0.00000 0.00000 1.58971 0.00000 0.00000 1.58971 0.00000 0.00000 0.00000 -3.17942 0.00000 0.00000 -3.17942 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 98.531 0.000 0.000 98.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.032 0.000 0.000 -163.032 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1897949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567371E-03 :DEN : DENSITY INTEGRALS = -5375.965846 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14026 0.96495 -0.82469 v5,v5c,v5x 0.14026 0.96495 -0.82469 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539812 -3.1539812 -3.1539812 -3.1499326 -3.1433545 :EIG00006: -3.1433545 -3.1433545 -3.1396713 -3.1396713 -3.1382740 :EIG00011: -3.1382740 -3.1382740 -0.1814755 0.2048025 0.2048025 :EIG00016: 0.2048025 0.4034126 0.4034126 0.4034126 0.5115915 :EIG00021: 0.5115915 0.5115915 0.5397809 0.5588758 0.5588758 :EIG00026: 0.5747199 0.5747199 0.5747199 0.6181546 0.6181546 :EIG00031: 0.6181546 0.7231574 0.7231574 0.7231574 0.7324324 :EIG00036: 0.7324324 0.7888698 0.7888698 0.7888698 0.9756500 :EIG00041: 0.9756500 0.9756500 1.0167126 1.0167126 1.0603754 :EIG00046: 1.0603754 1.0603754 1.1734906 1.2533627 1.2533627 :EIG00051: 1.2533627 1.3937716 1.3937716 1.3937716 1.4912582 :EIG00056: 1.5382637 1.5429582 1.5429582 1.5429582 1.8746873 :EIG00061: 1.8746873 2.0499627 2.0499627 2.0499627 2.1086195 :EIG00066: 2.1497491 2.1497491 2.2020806 2.2020806 2.2020806 :EIG00071: 2.3173154 2.3173154 2.3173154 2.4747015 2.4747015 :EIG00076: 2.4747015 2.5107094 2.5107094 2.5434329 2.5434329 :EIG00081: 2.5434329 2.7229074 2.7229074 2.7229074 2.7759193 :EIG00086: 2.8892156 2.8892156 2.8892156 2.9040374 2.9315578 :EIG00091: 2.9315578 2.9315578 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568873 0.600967 2.00000000 :BAN00027: 27 0.570446 0.627709 2.00000000 :BAN00028: 28 0.570446 0.627709 2.00000000 :BAN00029: 29 0.601830 0.687988 2.00000000 :BAN00030: 30 0.615222 0.687988 2.00000000 :BAN00031: 31 0.618155 0.691182 2.00000000 :BAN00032: 32 0.653961 0.723157 2.00000000 :BAN00033: 33 0.672282 0.723157 2.00000000 :BAN00034: 34 0.672282 0.731148 2.00000000 :BAN00035: 35 0.694881 0.739216 2.00000000 :BAN00036: 36 0.694881 0.742440 2.00000000 :BAN00037: 37 0.750034 0.790735 0.00000000 :BAN00038: 38 0.753903 0.790735 0.00000000 :BAN00039: 39 0.774821 0.889512 0.00000000 :BAN00040: 40 0.774821 0.975650 0.00000000 :BAN00041: 41 0.900751 1.177041 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74244 :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 = 0.81513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1744 0.0241 2.1537 4.2906 0.0000 1.3952 2.5598 2.2194 0.0000 0.0000 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 -3.1447 0.0001 -3.1432 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: 0.3470 0.2282 0.4659 0.3733 6.1743 0.6313 0.0240 0.5318 :VZZ001: EFG INSIDE SPHERE 1 = 1.677885 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9176 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1479 0.0005 -3.1470 0.0004 -3.1460 0.0002 -3.1453 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: 0.7507 0.2186 0.9171 0.4329 0.1562 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.342870 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.177473512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7716300307 = 26.2174484706 sum_i Sigma_oo(i)*n(i)/2= 81.3382340648 *n/2= 81.4108956381 :EORB -1.06992444814 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.431 0.000 0.000 -83.431 :1S 001: 1S -513.042477098 Ry :2S 001: 2S -58.974557687 Ry :2PP001: 2P* -50.676109826 Ry :2P 001: 2P -49.758740555 Ry :3S 001: 3S -5.637402139 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.191 0.000 0.000 159.191 :1S 002: 1S -130.049123560 Ry :2S 002: 2S -9.057168103 Ry :2PP002: 2P* -5.858210680 Ry :2P 002: 2P -5.810722287 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256244 0.000000 14883.049061 14889.305305 :RTO002: 2 7.337739 0.000000 1886.292319 1893.630058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6600254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8375459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6844122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003374 :DIS : CHARGE DISTANCE ( 0.0007507 for atom 1 spin 1) 0.0005440 :BIG check (qbig,qrms,qtot) 0.250D-03 0.412D-03 0.544D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.56839 DISTAN 0.0000826 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000977 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.2388 Expected 0.1264 Next 0.1264 All 1.2965 :INFO : Bounds 0.444D-01 0.200D+00 0.791D+00 0.444D-01 :DIRM : MEMORY 8/8 RESCALE 4.181 RED 1.239 PRED 0.126 NEXT 0.126 :INFO : DMIXM and Projections 0.444D-01 0.126D+00 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.671D-04 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.360D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6841613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.685042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.100 0.000 0.000 15.100 partial forces :FOR002: 2.ATOM 3.841 0.000 0.000 -3.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.718 8.718 8.718 partial forces :FCA002: 2.ATOM -2.218 -2.218 -2.218 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.717988600 8.717988600 8.717988600 partial forces :FGL002: 2.ATOM -2.217602266 -2.217602266 -2.217602266 partial forces ------- FeSi.scf0 -------- --------- :ITE358:358. 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 = 0.64142E+00 :EFG001: EFG = 1.84224 *10**21 V / m**2 V20 TOT/SRF= 1.59542 0.10271 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.92112 0.00000 0.00000 -0.92112 0.00000 0.00000 0.00000 -0.92112 0.00000 0.00000 -0.92112 0.00000 0.00000 0.00000 1.84224 0.00000 0.00000 1.84224 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 = 0.38464E+00 :EFG002: EFG = -3.17963 *10**21 V / m**2 V20 TOT/SRF= -2.75364 0.05597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58982 0.00000 0.00000 1.58982 0.00000 0.00000 0.00000 1.58982 0.00000 0.00000 1.58982 0.00000 0.00000 0.00000 -3.17963 0.00000 0.00000 -3.17963 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 98.534 0.000 0.000 98.534 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.251 0.000 0.000 -163.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567679E-03 :DEN : DENSITY INTEGRALS = -5375.971259 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96493 -0.82468 v5,v5c,v5x 0.14025 0.96493 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539203 -3.1539203 -3.1539203 -3.1498721 -3.1432530 :EIG00006: -3.1432530 -3.1432530 -3.1395695 -3.1395695 -3.1381728 :EIG00011: -3.1381728 -3.1381728 -0.1814871 0.2047941 0.2047941 :EIG00016: 0.2047941 0.4034223 0.4034223 0.4034223 0.5116127 :EIG00021: 0.5116127 0.5116127 0.5398198 0.5589096 0.5589096 :EIG00026: 0.5747816 0.5747816 0.5747816 0.6182030 0.6182030 :EIG00031: 0.6182030 0.7232216 0.7232216 0.7232216 0.7325212 :EIG00036: 0.7325212 0.7889278 0.7889278 0.7889278 0.9756647 :EIG00041: 0.9756647 0.9756647 1.0167401 1.0167401 1.0604121 :EIG00046: 1.0604121 1.0604121 1.1735012 1.2533819 1.2533819 :EIG00051: 1.2533819 1.3937625 1.3937625 1.3937625 1.4912518 :EIG00056: 1.5382664 1.5429585 1.5429585 1.5429585 1.8746817 :EIG00061: 1.8746817 2.0499540 2.0499540 2.0499540 2.1086150 :EIG00066: 2.1497357 2.1497357 2.2020641 2.2020641 2.2020641 :EIG00071: 2.3173130 2.3173130 2.3173130 2.4747008 2.4747008 :EIG00076: 2.4747008 2.5106942 2.5106942 2.5434366 2.5434366 :EIG00081: 2.5434366 2.7229117 2.7229117 2.7229117 2.7759150 :EIG00086: 2.8892246 2.8892246 2.8892246 2.9040328 2.9315526 :EIG00091: 2.9315526 2.9315526 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568927 0.601014 2.00000000 :BAN00027: 27 0.570501 0.627765 2.00000000 :BAN00028: 28 0.570501 0.627765 2.00000000 :BAN00029: 29 0.601879 0.688067 2.00000000 :BAN00030: 30 0.615257 0.688067 2.00000000 :BAN00031: 31 0.618203 0.691254 2.00000000 :BAN00032: 32 0.654020 0.723222 2.00000000 :BAN00033: 33 0.672340 0.723222 2.00000000 :BAN00034: 34 0.672340 0.731236 2.00000000 :BAN00035: 35 0.694939 0.739288 2.00000000 :BAN00036: 36 0.694939 0.742502 2.00000000 :BAN00037: 37 0.750103 0.790787 0.00000000 :BAN00038: 38 0.753969 0.790787 0.00000000 :BAN00039: 39 0.774890 0.889557 0.00000000 :BAN00040: 40 0.774890 0.975665 0.00000000 :BAN00041: 41 0.900804 1.177027 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74250 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3952 2.5595 2.2193 0.0000 0.0000 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 -3.1446 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1738 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.670098 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9172 0.4329 0.1563 0.5688 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342419 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.173631076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7716300307 = 26.2174484706 sum_i Sigma_oo(i)*n(i)/2= 81.3382340648 *n/2= 81.4108956381 :EORB -1.06992444814 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.448 0.000 0.000 -83.448 :1S 001: 1S -513.042424404 Ry :2S 001: 2S -58.974465915 Ry :2PP001: 2P* -50.676022408 Ry :2P 001: 2P -49.758652759 Ry :3S 001: 3S -5.637310651 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.371 0.000 0.000 159.371 :1S 002: 1S -130.049196623 Ry :2S 002: 2S -9.057219890 Ry :2PP002: 2P* -5.858263984 Ry :2P 002: 2P -5.810775516 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256261 0.000000 14883.048534 14889.304795 :RTO002: 2 7.338260 0.000000 1886.292609 1893.630869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6609585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6841612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001101 :DIS : CHARGE DISTANCE ( 0.0002282 for atom 1 spin 1) 0.0001692 :BIG check (qbig,qrms,qtot) 0.761D-04 0.127D-03 0.169D-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 6.56843 DISTAN 0.0000303 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000319 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.3475 Expected 0.1264 Next 0.3328 All 0.3285 :INFO : Bounds 0.889D-01 0.200D+00 0.301D+00 0.889D-01 :DIRM : MEMORY 8/8 RESCALE 4.219 RED 0.347 PRED 0.126 NEXT 0.333 :INFO : DMIXM and Projections 0.889D-01 0.333D+00 :DIRP : |BROYD|= 0.461D-04 |PRATT|= 0.497D-04 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.237D-03 ANGLE= 74.8 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6841393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.684898 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.086 0.000 0.000 15.086 partial forces :FOR002: 2.ATOM 3.880 0.000 0.000 -3.880 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.710 8.710 8.710 partial forces :FCA002: 2.ATOM -2.240 -2.240 -2.240 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.709905696 8.709905696 8.709905696 partial forces :FGL002: 2.ATOM -2.240118925 -2.240118925 -2.240118925 partial forces ------- FeSi.scf0 -------- --------- :ITE359:359. 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 = 0.64142E+00 :EFG001: EFG = 1.84161 *10**21 V / m**2 V20 TOT/SRF= 1.59489 0.10271 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.92081 0.00000 0.00000 -0.92081 0.00000 0.00000 0.00000 -0.92081 0.00000 0.00000 -0.92081 0.00000 0.00000 0.00000 1.84161 0.00000 0.00000 1.84161 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 = 0.38464E+00 :EFG002: EFG = -3.17964 *10**21 V / m**2 V20 TOT/SRF= -2.75365 0.05597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58982 0.00000 0.00000 1.58982 0.00000 0.00000 0.00000 1.58982 0.00000 0.00000 1.58982 0.00000 0.00000 0.00000 -3.17964 0.00000 0.00000 -3.17964 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 98.546 0.000 0.000 98.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.226 0.000 0.000 -163.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567706E-03 :DEN : DENSITY INTEGRALS = -5375.971524 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96493 -0.82468 v5,v5c,v5x 0.14025 0.96493 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1539115 -3.1539115 -3.1539115 -3.1498633 -3.1432465 :EIG00006: -3.1432465 -3.1432465 -3.1395630 -3.1395630 -3.1381662 :EIG00011: -3.1381662 -3.1381662 -0.1814880 0.2047933 0.2047933 :EIG00016: 0.2047933 0.4034230 0.4034230 0.4034230 0.5116159 :EIG00021: 0.5116159 0.5116159 0.5398249 0.5589131 0.5589131 :EIG00026: 0.5747860 0.5747860 0.5747860 0.6182062 0.6182062 :EIG00031: 0.6182062 0.7232270 0.7232270 0.7232270 0.7325267 :EIG00036: 0.7325267 0.7889338 0.7889338 0.7889338 0.9756669 :EIG00041: 0.9756669 0.9756669 1.0167424 1.0167424 1.0604140 :EIG00046: 1.0604140 1.0604140 1.1735020 1.2533832 1.2533832 :EIG00051: 1.2533832 1.3937616 1.3937616 1.3937616 1.4912520 :EIG00056: 1.5382668 1.5429581 1.5429581 1.5429581 1.8746810 :EIG00061: 1.8746810 2.0499533 2.0499533 2.0499533 2.1086159 :EIG00066: 2.1497345 2.1497345 2.2020628 2.2020628 2.2020628 :EIG00071: 2.3173124 2.3173124 2.3173124 2.4747005 2.4747005 :EIG00076: 2.4747005 2.5106927 2.5106927 2.5434365 2.5434365 :EIG00081: 2.5434365 2.7229116 2.7229116 2.7229116 2.7759139 :EIG00086: 2.8892256 2.8892256 2.8892256 2.9040332 2.9315525 :EIG00091: 2.9315525 2.9315525 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568931 0.601017 2.00000000 :BAN00027: 27 0.570506 0.627770 2.00000000 :BAN00028: 28 0.570506 0.627770 2.00000000 :BAN00029: 29 0.601883 0.688072 2.00000000 :BAN00030: 30 0.615259 0.688072 2.00000000 :BAN00031: 31 0.618206 0.691259 2.00000000 :BAN00032: 32 0.654026 0.723227 2.00000000 :BAN00033: 33 0.672345 0.723227 2.00000000 :BAN00034: 34 0.672345 0.731242 2.00000000 :BAN00035: 35 0.694945 0.739293 2.00000000 :BAN00036: 36 0.694945 0.742508 2.00000000 :BAN00037: 37 0.750109 0.790792 0.00000000 :BAN00038: 38 0.753975 0.790792 0.00000000 :BAN00039: 39 0.774896 0.889561 0.00000000 :BAN00040: 40 0.774896 0.975667 0.00000000 :BAN00041: 41 0.900808 1.177026 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74251 :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 = 0.81520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3952 2.5595 2.2193 0.0000 0.0000 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 -3.1446 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1738 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.670507 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1566 0.0137 0.3411 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1453 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: 0.7507 0.2186 0.9172 0.4329 0.1563 0.5688 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342388 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.173309570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7716300307 = 26.2174484706 sum_i Sigma_oo(i)*n(i)/2= 81.3382340648 *n/2= 81.4108956381 :EORB -1.06992444814 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.456 0.000 0.000 -83.456 :1S 001: 1S -513.042426272 Ry :2S 001: 2S -58.974462073 Ry :2PP001: 2P* -50.676019287 Ry :2P 001: 2P -49.758649574 Ry :3S 001: 3S -5.637303129 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.350 0.000 0.000 159.350 :1S 002: 1S -130.049201904 Ry :2S 002: 2S -9.057224745 Ry :2PP002: 2P* -5.858268863 Ry :2P 002: 2P -5.810780392 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256256 0.000000 14883.048613 14889.304869 :RTO002: 2 7.338308 0.000000 1886.292616 1893.630925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6610369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6841388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000882 :DIS : CHARGE DISTANCE ( 0.0001842 for atom 1 spin 1) 0.0001362 :BIG check (qbig,qrms,qtot) 0.614D-04 0.102D-03 0.136D-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 6.56846 DISTAN 0.0000265 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000269 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8582 Expected 0.3328 Next 0.1484 All 0.8432 :INFO : Bounds 0.105D+00 0.200D+00 0.674D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.224 RED 0.858 PRED 0.333 NEXT 0.148 :INFO : DMIXM and Projections 0.105D+00 0.148D+00 :DIRP : |BROYD|= 0.203D-03 |PRATT|= 0.516D-04 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.541D-03 |PRATT|= 0.237D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6841193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.684888 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.090 0.000 0.000 15.090 partial forces :FOR002: 2.ATOM 3.876 0.000 0.000 -3.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.712 8.712 8.712 partial forces :FCA002: 2.ATOM -2.238 -2.238 -2.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.712215097 8.712215097 8.712215097 partial forces :FGL002: 2.ATOM -2.237809524 -2.237809524 -2.237809524 partial forces ------- FeSi.scf0 -------- --------- :ITE360:360. 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 = 0.64142E+00 :EFG001: EFG = 1.83369 *10**21 V / m**2 V20 TOT/SRF= 1.58802 0.10266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91685 0.00000 0.00000 -0.91685 0.00000 0.00000 0.00000 -0.91685 0.00000 0.00000 -0.91685 0.00000 0.00000 0.00000 1.83369 0.00000 0.00000 1.83369 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 = 0.38464E+00 :EFG002: EFG = -3.17954 *10**21 V / m**2 V20 TOT/SRF= -2.75356 0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58977 0.00000 0.00000 1.58977 0.00000 0.00000 0.00000 1.58977 0.00000 0.00000 1.58977 0.00000 0.00000 0.00000 -3.17954 0.00000 0.00000 -3.17954 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 98.608 0.000 0.000 98.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.023 0.000 0.000 -163.023 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898115E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898115E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567716E-03 :DEN : DENSITY INTEGRALS = -5375.972385 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538867 -3.1538867 -3.1538867 -3.1498380 -3.1432467 :EIG00006: -3.1432467 -3.1432467 -3.1395632 -3.1395632 -3.1381660 :EIG00011: -3.1381660 -3.1381660 -0.1814881 0.2047931 0.2047931 :EIG00016: 0.2047931 0.4034232 0.4034232 0.4034232 0.5116248 :EIG00021: 0.5116248 0.5116248 0.5398369 0.5589192 0.5589192 :EIG00026: 0.5747870 0.5747870 0.5747870 0.6182062 0.6182062 :EIG00031: 0.6182062 0.7232324 0.7232324 0.7232324 0.7325244 :EIG00036: 0.7325244 0.7889455 0.7889455 0.7889455 0.9756744 :EIG00041: 0.9756744 0.9756744 1.0167459 1.0167459 1.0604121 :EIG00046: 1.0604121 1.0604121 1.1735027 1.2533826 1.2533826 :EIG00051: 1.2533826 1.3937606 1.3937606 1.3937606 1.4912555 :EIG00056: 1.5382673 1.5429570 1.5429570 1.5429570 1.8746793 :EIG00061: 1.8746793 2.0499538 2.0499538 2.0499538 2.1086212 :EIG00066: 2.1497338 2.1497338 2.2020629 2.2020629 2.2020629 :EIG00071: 2.3173104 2.3173104 2.3173104 2.4746990 2.4746990 :EIG00076: 2.4746990 2.5106909 2.5106909 2.5434347 2.5434347 :EIG00081: 2.5434347 2.7229098 2.7229098 2.7229098 2.7759100 :EIG00086: 2.8892276 2.8892276 2.8892276 2.9040366 2.9315540 :EIG00091: 2.9315540 2.9315540 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568935 0.601019 2.00000000 :BAN00027: 27 0.570509 0.627777 2.00000000 :BAN00028: 28 0.570509 0.627777 2.00000000 :BAN00029: 29 0.601885 0.688070 2.00000000 :BAN00030: 30 0.615262 0.688070 2.00000000 :BAN00031: 31 0.618206 0.691262 2.00000000 :BAN00032: 32 0.654033 0.723232 2.00000000 :BAN00033: 33 0.672352 0.723232 2.00000000 :BAN00034: 34 0.672352 0.731239 2.00000000 :BAN00035: 35 0.694958 0.739297 2.00000000 :BAN00036: 36 0.694958 0.742515 2.00000000 :BAN00037: 37 0.750118 0.790800 0.00000000 :BAN00038: 38 0.753984 0.790800 0.00000000 :BAN00039: 39 0.774903 0.889565 0.00000000 :BAN00040: 40 0.774903 0.975674 0.00000000 :BAN00041: 41 0.900811 1.177027 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74252 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1738 0.0241 2.1537 4.2906 0.0000 1.3951 2.5595 2.2192 0.0000 0.0000 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 -3.1446 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3733 6.1737 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.675258 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1567 0.0137 0.3411 0.5767 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2186 0.9173 0.4329 0.1563 0.5688 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342392 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172954742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7716300307 = 26.2174484706 sum_i Sigma_oo(i)*n(i)/2= 81.3382340648 *n/2= 81.4108956381 :EORB -1.06992444814 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.490 0.000 0.000 -83.490 :1S 001: 1S -513.042409000 Ry :2S 001: 2S -58.974451405 Ry :2PP001: 2P* -50.676007936 Ry :2P 001: 2P -49.758638283 Ry :3S 001: 3S -5.637294693 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.180 0.000 0.000 159.180 :1S 002: 1S -130.049196548 Ry :2S 002: 2S -9.057228184 Ry :2PP002: 2P* -5.858271637 Ry :2P 002: 2P -5.810783190 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256252 0.000000 14883.048799 14889.305051 :RTO002: 2 7.338365 0.000000 1886.292498 1893.630863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6611216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912859 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6841198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000555 :DIS : CHARGE DISTANCE ( 0.0001397 for atom 1 spin 1) 0.0000976 :BIG check (qbig,qrms,qtot) 0.466D-04 0.752D-04 0.976D-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 6.56856 DISTAN 0.0000177 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000198 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.7042 Expected 0.1484 Next 0.1572 All 0.7338 :INFO : Bounds 0.144D+00 0.200D+00 0.636D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 4.255 RED 0.704 PRED 0.148 NEXT 0.157 :INFO : DMIXM and Projections 0.144D+00 0.157D+00 :DIRP : |BROYD|= 0.233D-04 |PRATT|= 0.474D-04 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.744D-04 |PRATT|= 0.237D-03 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6841028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.684883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.118 0.000 0.000 15.118 partial forces :FOR002: 2.ATOM 3.843 0.000 0.000 -3.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.728 8.728 8.728 partial forces :FCA002: 2.ATOM -2.219 -2.219 -2.219 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.728380904 8.728380904 8.728380904 partial forces :FGL002: 2.ATOM -2.218756966 -2.218756966 -2.218756966 partial forces ------- FeSi.scf0 -------- --------- :ITE361:361. 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 = 0.64142E+00 :EFG001: EFG = 1.83355 *10**21 V / m**2 V20 TOT/SRF= 1.58790 0.10266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91677 0.00000 0.00000 -0.91677 0.00000 0.00000 0.00000 -0.91677 0.00000 0.00000 -0.91677 0.00000 0.00000 0.00000 1.83355 0.00000 0.00000 1.83355 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 = 0.38464E+00 :EFG002: EFG = -3.17953 *10**21 V / m**2 V20 TOT/SRF= -2.75355 0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58976 0.00000 0.00000 1.58976 0.00000 0.00000 0.00000 1.58976 0.00000 0.00000 1.58976 0.00000 0.00000 0.00000 -3.17953 0.00000 0.00000 -3.17953 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 98.612 0.000 0.000 98.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.025 0.000 0.000 -163.025 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567726E-03 :DEN : DENSITY INTEGRALS = -5375.972346 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538866 -3.1538866 -3.1538866 -3.1498379 -3.1432469 :EIG00006: -3.1432469 -3.1432469 -3.1395634 -3.1395634 -3.1381662 :EIG00011: -3.1381662 -3.1381662 -0.1814886 0.2047926 0.2047926 :EIG00016: 0.2047926 0.4034228 0.4034228 0.4034228 0.5116245 :EIG00021: 0.5116245 0.5116245 0.5398368 0.5589191 0.5589191 :EIG00026: 0.5747868 0.5747868 0.5747868 0.6182060 0.6182060 :EIG00031: 0.6182060 0.7232322 0.7232322 0.7232322 0.7325241 :EIG00036: 0.7325241 0.7889454 0.7889454 0.7889454 0.9756740 :EIG00041: 0.9756740 0.9756740 1.0167455 1.0167455 1.0604116 :EIG00046: 1.0604116 1.0604116 1.1735023 1.2533822 1.2533822 :EIG00051: 1.2533822 1.3937601 1.3937601 1.3937601 1.4912551 :EIG00056: 1.5382669 1.5429564 1.5429564 1.5429564 1.8746789 :EIG00061: 1.8746789 2.0499533 2.0499533 2.0499533 2.1086209 :EIG00066: 2.1497333 2.1497333 2.2020623 2.2020623 2.2020623 :EIG00071: 2.3173099 2.3173099 2.3173099 2.4746986 2.4746986 :EIG00076: 2.4746986 2.5106903 2.5106903 2.5434343 2.5434343 :EIG00081: 2.5434343 2.7229093 2.7229093 2.7229093 2.7759096 :EIG00086: 2.8892272 2.8892272 2.8892272 2.9040362 2.9315534 :EIG00091: 2.9315534 2.9315534 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568935 0.601019 2.00000000 :BAN00027: 27 0.570509 0.627777 2.00000000 :BAN00028: 28 0.570509 0.627777 2.00000000 :BAN00029: 29 0.601885 0.688069 2.00000000 :BAN00030: 30 0.615262 0.688069 2.00000000 :BAN00031: 31 0.618206 0.691262 2.00000000 :BAN00032: 32 0.654033 0.723232 2.00000000 :BAN00033: 33 0.672352 0.723232 2.00000000 :BAN00034: 34 0.672352 0.731239 2.00000000 :BAN00035: 35 0.694958 0.739297 2.00000000 :BAN00036: 36 0.694958 0.742515 2.00000000 :BAN00037: 37 0.750118 0.790800 0.00000000 :BAN00038: 38 0.753984 0.790800 0.00000000 :BAN00039: 39 0.774902 0.889565 0.00000000 :BAN00040: 40 0.774902 0.975674 0.00000000 :BAN00041: 41 0.900811 1.177026 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74252 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2906 0.0000 1.3948 2.5595 2.2197 0.0000 0.0000 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 -3.1446 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3732 6.1739 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.675190 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2187 0.9172 0.4328 0.1563 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342780 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172865811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7680044618 = 26.2168331009 sum_i Sigma_oo(i)*n(i)/2= 81.3344865734 *n/2= 81.4028412075 :EORB -1.06862238671 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.493 0.000 0.000 -83.493 :1S 001: 1S -513.042408281 Ry :2S 001: 2S -58.974452600 Ry :2PP001: 2P* -50.676008957 Ry :2P 001: 2P -49.758639318 Ry :3S 001: 3S -5.637294857 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.182 0.000 0.000 159.182 :1S 002: 1S -130.049195265 Ry :2S 002: 2S -9.057228407 Ry :2PP002: 2P* -5.858271748 Ry :2P 002: 2P -5.810783307 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256111 0.000000 14883.048845 14889.304956 :RTO002: 2 7.338298 0.000000 1886.292478 1893.630776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6607773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6841023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001146 :DIS : CHARGE DISTANCE ( 0.0002861 for atom 1 spin 1) 0.0002004 :BIG check (qbig,qrms,qtot) 0.954D-04 0.154D-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 6.56858 DISTAN 0.0000444 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000436 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 2.3576 Expected 0.1572 Next 0.0725 All 2.2146 :INFO : Bounds 0.718D-01 0.200D+00 0.138D+01 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 4.307 RED 2.358 PRED 0.157 NEXT 0.072 :INFO : DMIXM and Projections 0.718D-01 0.725D-01 :DIRP : |BROYD|= 0.313D-04 |PRATT|= 0.601D-04 ANGLE= 127.0 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.262D-03 ANGLE= 109.2 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6841090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378353 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.119 0.000 0.000 15.119 partial forces :FOR002: 2.ATOM 3.843 0.000 0.000 -3.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.729 8.729 8.729 partial forces :FCA002: 2.ATOM -2.219 -2.219 -2.219 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.728958254 8.728958254 8.728958254 partial forces :FGL002: 2.ATOM -2.218756966 -2.218756966 -2.218756966 partial forces ------- FeSi.scf0 -------- --------- :ITE362:362. 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 = 0.64142E+00 :EFG001: EFG = 1.83267 *10**21 V / m**2 V20 TOT/SRF= 1.58714 0.10265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91633 0.00000 0.00000 -0.91633 0.00000 0.00000 0.00000 -0.91633 0.00000 0.00000 -0.91633 0.00000 0.00000 0.00000 1.83267 0.00000 0.00000 1.83267 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 = 0.38464E+00 :EFG002: EFG = -3.17952 *10**21 V / m**2 V20 TOT/SRF= -2.75355 0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58976 0.00000 0.00000 1.58976 0.00000 0.00000 0.00000 1.58976 0.00000 0.00000 1.58976 0.00000 0.00000 0.00000 -3.17952 0.00000 0.00000 -3.17952 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 98.617 0.000 0.000 98.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.998 0.000 0.000 -162.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567733E-03 :DEN : DENSITY INTEGRALS = -5375.972417 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538840 -3.1538840 -3.1538840 -3.1498353 -3.1432475 :EIG00006: -3.1432475 -3.1432475 -3.1395640 -3.1395640 -3.1381668 :EIG00011: -3.1381668 -3.1381668 -0.1814882 0.2047929 0.2047929 :EIG00016: 0.2047929 0.4034230 0.4034230 0.4034230 0.5116257 :EIG00021: 0.5116257 0.5116257 0.5398381 0.5589197 0.5589197 :EIG00026: 0.5747866 0.5747866 0.5747866 0.6182058 0.6182058 :EIG00031: 0.6182058 0.7232326 0.7232326 0.7232326 0.7325234 :EIG00036: 0.7325234 0.7889465 0.7889465 0.7889465 0.9756750 :EIG00041: 0.9756750 0.9756750 1.0167460 1.0167460 1.0604114 :EIG00046: 1.0604114 1.0604114 1.1735026 1.2533822 1.2533822 :EIG00051: 1.2533822 1.3937603 1.3937603 1.3937603 1.4912558 :EIG00056: 1.5382672 1.5429566 1.5429566 1.5429566 1.8746790 :EIG00061: 1.8746790 2.0499537 2.0499537 2.0499537 2.1086218 :EIG00066: 2.1497336 2.1497336 2.2020628 2.2020628 2.2020628 :EIG00071: 2.3173100 2.3173100 2.3173100 2.4746987 2.4746987 :EIG00076: 2.4746987 2.5106905 2.5106905 2.5434343 2.5434343 :EIG00081: 2.5434343 2.7229093 2.7229093 2.7229093 2.7759094 :EIG00086: 2.8892276 2.8892276 2.8892276 2.9040369 2.9315540 :EIG00091: 2.9315540 2.9315540 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568935 0.601019 2.00000000 :BAN00027: 27 0.570509 0.627778 2.00000000 :BAN00028: 28 0.570509 0.627778 2.00000000 :BAN00029: 29 0.601885 0.688069 2.00000000 :BAN00030: 30 0.615262 0.688069 2.00000000 :BAN00031: 31 0.618206 0.691262 2.00000000 :BAN00032: 32 0.654034 0.723233 2.00000000 :BAN00033: 33 0.672353 0.723233 2.00000000 :BAN00034: 34 0.672353 0.731238 2.00000000 :BAN00035: 35 0.694959 0.739297 2.00000000 :BAN00036: 36 0.694959 0.742516 2.00000000 :BAN00037: 37 0.750119 0.790801 0.00000000 :BAN00038: 38 0.753985 0.790801 0.00000000 :BAN00039: 39 0.774903 0.889566 0.00000000 :BAN00040: 40 0.774903 0.975675 0.00000000 :BAN00041: 41 0.900811 1.177027 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74252 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2906 0.0000 1.3948 2.5595 2.2197 0.0000 0.0000 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 -3.1446 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3732 6.1739 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.675771 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2187 0.9172 0.4328 0.1563 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342783 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172839511 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7680044618 = 26.2168331009 sum_i Sigma_oo(i)*n(i)/2= 81.3344865734 *n/2= 81.4028412075 :EORB -1.06862238671 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.496 0.000 0.000 -83.496 :1S 001: 1S -513.042407951 Ry :2S 001: 2S -58.974451759 Ry :2PP001: 2P* -50.676008165 Ry :2P 001: 2P -49.758638522 Ry :3S 001: 3S -5.637294339 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.159 0.000 0.000 159.159 :1S 002: 1S -130.049194728 Ry :2S 002: 2S -9.057228205 Ry :2PP002: 2P* -5.858271522 Ry :2P 002: 2P -5.810783081 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256111 0.000000 14883.048851 14889.304963 :RTO002: 2 7.338298 0.000000 1886.292474 1893.630772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6607804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6841093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378353 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001142 :DIS : CHARGE DISTANCE ( 0.0002841 for atom 1 spin 1) 0.0001992 :BIG check (qbig,qrms,qtot) 0.947D-04 0.153D-03 0.199D-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 6.56859 DISTAN 0.0000455 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000437 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0133 Expected 0.0725 Next 0.0143 All 1.0026 :INFO : Bounds 0.716D-01 0.200D+00 0.701D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.355 RED 1.013 PRED 0.072 NEXT 0.014 :INFO : DMIXM and Projections 0.716D-01 0.143D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.621D-04 ANGLE= 36.5 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.262D-03 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6840661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378322 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.121 0.000 0.000 15.121 partial forces :FOR002: 2.ATOM 3.839 0.000 0.000 -3.839 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.730 8.730 8.730 partial forces :FCA002: 2.ATOM -2.216 -2.216 -2.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.730112955 8.730112955 8.730112955 partial forces :FGL002: 2.ATOM -2.216447565 -2.216447565 -2.216447565 partial forces ------- FeSi.scf0 -------- --------- :ITE363:363. 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 = 0.64142E+00 :EFG001: EFG = 1.83417 *10**21 V / m**2 V20 TOT/SRF= 1.58844 0.10267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91709 0.00000 0.00000 -0.91709 0.00000 0.00000 0.00000 -0.91709 0.00000 0.00000 -0.91709 0.00000 0.00000 0.00000 1.83417 0.00000 0.00000 1.83417 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 = 0.38463E+00 :EFG002: EFG = -3.17950 *10**21 V / m**2 V20 TOT/SRF= -2.75353 0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 -3.17950 0.00000 0.00000 -3.17950 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 98.615 0.000 0.000 98.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.063 0.000 0.000 -163.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567673E-03 :DEN : DENSITY INTEGRALS = -5375.972062 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538896 -3.1538896 -3.1538896 -3.1498410 -3.1432464 :EIG00006: -3.1432464 -3.1432464 -3.1395629 -3.1395629 -3.1381658 :EIG00011: -3.1381658 -3.1381658 -0.1814900 0.2047910 0.2047910 :EIG00016: 0.2047910 0.4034222 0.4034222 0.4034222 0.5116226 :EIG00021: 0.5116226 0.5116226 0.5398351 0.5589181 0.5589181 :EIG00026: 0.5747871 0.5747871 0.5747871 0.6182059 0.6182059 :EIG00031: 0.6182059 0.7232317 0.7232317 0.7232317 0.7325249 :EIG00036: 0.7325249 0.7889440 0.7889440 0.7889440 0.9756715 :EIG00041: 0.9756715 0.9756715 1.0167442 1.0167442 1.0604111 :EIG00046: 1.0604111 1.0604111 1.1735010 1.2533818 1.2533818 :EIG00051: 1.2533818 1.3937589 1.3937589 1.3937589 1.4912529 :EIG00056: 1.5382659 1.5429549 1.5429549 1.5429549 1.8746778 :EIG00061: 1.8746778 2.0499514 2.0499514 2.0499514 2.1086189 :EIG00066: 2.1497317 2.1497317 2.2020603 2.2020603 2.2020603 :EIG00071: 2.3173088 2.3173088 2.3173088 2.4746977 2.4746977 :EIG00076: 2.4746977 2.5106887 2.5106887 2.5434337 2.5434337 :EIG00081: 2.5434337 2.7229084 2.7229084 2.7229084 2.7759088 :EIG00086: 2.8892262 2.8892262 2.8892262 2.9040343 2.9315515 :EIG00091: 2.9315516 2.9315516 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568934 0.601019 2.00000000 :BAN00027: 27 0.570508 0.627776 2.00000000 :BAN00028: 28 0.570508 0.627776 2.00000000 :BAN00029: 29 0.601885 0.688070 2.00000000 :BAN00030: 30 0.615261 0.688070 2.00000000 :BAN00031: 31 0.618206 0.691262 2.00000000 :BAN00032: 32 0.654032 0.723232 2.00000000 :BAN00033: 33 0.672351 0.723232 2.00000000 :BAN00034: 34 0.672351 0.731240 2.00000000 :BAN00035: 35 0.694957 0.739296 2.00000000 :BAN00036: 36 0.694957 0.742514 2.00000000 :BAN00037: 37 0.750117 0.790799 0.00000000 :BAN00038: 38 0.753983 0.790799 0.00000000 :BAN00039: 39 0.774902 0.889564 0.00000000 :BAN00040: 40 0.774902 0.975672 0.00000000 :BAN00041: 41 0.900810 1.177024 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74251 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1740 0.0241 2.1537 4.2906 0.0000 1.3948 2.5595 2.2197 0.0000 0.0000 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 -3.1446 0.0001 -3.1431 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: 0.3470 0.2282 0.4659 0.3732 6.1739 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.674545 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9177 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1478 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2187 0.9172 0.4328 0.1563 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342764 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172919925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7680044618 = 26.2168331009 sum_i Sigma_oo(i)*n(i)/2= 81.3344865734 *n/2= 81.4028412075 :EORB -1.06862238671 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.495 0.000 0.000 -83.495 :1S 001: 1S -513.042410020 Ry :2S 001: 2S -58.974457169 Ry :2PP001: 2P* -50.676013326 Ry :2P 001: 2P -49.758643702 Ry :3S 001: 3S -5.637295746 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.214 0.000 0.000 159.214 :1S 002: 1S -130.049195328 Ry :2S 002: 2S -9.057230523 Ry :2PP002: 2P* -5.858273709 Ry :2P 002: 2P -5.810785273 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256103 0.000000 14883.048978 14889.305081 :RTO002: 2 7.338312 0.000000 1886.292447 1893.630759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6607800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6840656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378322 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001068 :DIS : CHARGE DISTANCE ( 0.0002881 for atom 1 spin 1) 0.0001974 :BIG check (qbig,qrms,qtot) 0.960D-04 0.154D-03 0.197D-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 6.56858 DISTAN 0.0000403 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000431 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9375 Expected 0.0143 Next 0.1170 All 0.9820 :INFO : Bounds 0.730D-01 0.200D+00 0.855D+00 0.730D-01 :DIRM : MEMORY 8/8 RESCALE 4.432 RED 0.937 PRED 0.014 NEXT 0.117 :INFO : DMIXM and Projections 0.730D-01 0.117D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.569D-04 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.479D-03 |PRATT|= 0.263D-03 ANGLE= 100.0 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6840762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378262 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.120 0.000 0.000 15.120 partial forces :FOR002: 2.ATOM 3.849 0.000 0.000 -3.849 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.730 8.730 8.730 partial forces :FCA002: 2.ATOM -2.222 -2.222 -2.222 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.729535604 8.729535604 8.729535604 partial forces :FGL002: 2.ATOM -2.222221068 -2.222221068 -2.222221068 partial forces ------- FeSi.scf0 -------- --------- :ITE364:364. 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 = 0.64142E+00 :EFG001: EFG = 1.82911 *10**21 V / m**2 V20 TOT/SRF= 1.58406 0.10263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91456 0.00000 0.00000 -0.91456 0.00000 0.00000 0.00000 -0.91456 0.00000 0.00000 -0.91456 0.00000 0.00000 0.00000 1.82911 0.00000 0.00000 1.82911 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 = 0.38463E+00 :EFG002: EFG = -3.17948 *10**21 V / m**2 V20 TOT/SRF= -2.75351 0.05595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58974 0.00000 0.00000 1.58974 0.00000 0.00000 0.00000 1.58974 0.00000 0.00000 1.58974 0.00000 0.00000 0.00000 -3.17948 0.00000 0.00000 -3.17948 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 98.641 0.000 0.000 98.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.913 0.000 0.000 -162.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898129E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898129E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567771E-03 :DEN : DENSITY INTEGRALS = -5375.973160 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538674 -3.1538674 -3.1538674 -3.1498185 -3.1432423 :EIG00006: -3.1432423 -3.1432423 -3.1395588 -3.1395588 -3.1381614 :EIG00011: -3.1381614 -3.1381614 -0.1814891 0.2047921 0.2047921 :EIG00016: 0.2047921 0.4034235 0.4034235 0.4034235 0.5116313 :EIG00021: 0.5116313 0.5116313 0.5398465 0.5589247 0.5589247 :EIG00026: 0.5747903 0.5747903 0.5747903 0.6182082 0.6182082 :EIG00031: 0.6182082 0.7232388 0.7232388 0.7232388 0.7325268 :EIG00036: 0.7325268 0.7889558 0.7889558 0.7889558 0.9756797 :EIG00041: 0.9756797 0.9756797 1.0167492 1.0167492 1.0604122 :EIG00046: 1.0604122 1.0604122 1.1735034 1.2533828 1.2533828 :EIG00051: 1.2533828 1.3937592 1.3937592 1.3937592 1.4912572 :EIG00056: 1.5382675 1.5429559 1.5429559 1.5429559 1.8746776 :EIG00061: 1.8746776 2.0499534 2.0499534 2.0499534 2.1086241 :EIG00066: 2.1497324 2.1497324 2.2020618 2.2020618 2.2020618 :EIG00071: 2.3173087 2.3173087 2.3173087 2.4746977 2.4746977 :EIG00076: 2.4746977 2.5106887 2.5106887 2.5434334 2.5434334 :EIG00081: 2.5434334 2.7229084 2.7229085 2.7229085 2.7759070 :EIG00086: 2.8892290 2.8892290 2.8892290 2.9040384 2.9315543 :EIG00091: 2.9315543 2.9315543 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568940 0.601022 2.00000000 :BAN00027: 27 0.570513 0.627785 2.00000000 :BAN00028: 28 0.570513 0.627785 2.00000000 :BAN00029: 29 0.601889 0.688071 2.00000000 :BAN00030: 30 0.615265 0.688071 2.00000000 :BAN00031: 31 0.618208 0.691268 2.00000000 :BAN00032: 32 0.654040 0.723239 2.00000000 :BAN00033: 33 0.672359 0.723239 2.00000000 :BAN00034: 34 0.672359 0.731242 2.00000000 :BAN00035: 35 0.694969 0.739302 2.00000000 :BAN00036: 36 0.694969 0.742523 2.00000000 :BAN00037: 37 0.750128 0.790808 0.00000000 :BAN00038: 38 0.753993 0.790808 0.00000000 :BAN00039: 39 0.774910 0.889570 0.00000000 :BAN00040: 40 0.774910 0.975680 0.00000000 :BAN00041: 41 0.900815 1.177027 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74252 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3948 2.5595 2.2197 0.0000 0.0000 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 -3.1446 0.0001 -3.1430 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: 0.3470 0.2282 0.4659 0.3732 6.1739 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.677974 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1477 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2187 0.9172 0.4329 0.1563 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342765 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172452758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7680044618 = 26.2168331009 sum_i Sigma_oo(i)*n(i)/2= 81.3344865734 *n/2= 81.4028412075 :EORB -1.06862238671 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.509 0.000 0.000 -83.509 :1S 001: 1S -513.042396057 Ry :2S 001: 2S -58.974441547 Ry :2PP001: 2P* -50.675997807 Ry :2P 001: 2P -49.758628177 Ry :3S 001: 3S -5.637285023 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.089 0.000 0.000 159.089 :1S 002: 1S -130.049195253 Ry :2S 002: 2S -9.057232449 Ry :2PP002: 2P* -5.858275481 Ry :2P 002: 2P -5.810787049 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256111 0.000000 14883.048914 14889.305024 :RTO002: 2 7.338356 0.000000 1886.292426 1893.630782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6608759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6840761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378262 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000855 :DIS : CHARGE DISTANCE ( 0.0002335 for atom 1 spin 1) 0.0001595 :BIG check (qbig,qrms,qtot) 0.778D-04 0.124D-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 6.56864 DISTAN 0.0000449 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000389 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.0136 Expected 0.1170 Next 0.0460 All 0.9119 :INFO : Bounds 0.800D-01 0.200D+00 0.218D+01 0.800D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 1.014 PRED 0.117 NEXT 0.046 :INFO : DMIXM and Projections 0.800D-01 0.460D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.687D-04 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.263D-03 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6840246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378312 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.132 0.000 0.000 15.132 partial forces :FOR002: 2.ATOM 3.824 0.000 0.000 -3.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.736 8.736 8.736 partial forces :FCA002: 2.ATOM -2.208 -2.208 -2.208 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.736463807 8.736463807 8.736463807 partial forces :FGL002: 2.ATOM -2.207787312 -2.207787312 -2.207787312 partial forces ------- FeSi.scf0 -------- --------- :ITE365:365. 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 = 0.64142E+00 :EFG001: EFG = 1.82911 *10**21 V / m**2 V20 TOT/SRF= 1.58406 0.10263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91456 0.00000 0.00000 -0.91456 0.00000 0.00000 0.00000 -0.91456 0.00000 0.00000 -0.91456 0.00000 0.00000 0.00000 1.82911 0.00000 0.00000 1.82911 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 = 0.38463E+00 :EFG002: EFG = -3.17950 *10**21 V / m**2 V20 TOT/SRF= -2.75352 0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 -3.17950 0.00000 0.00000 -3.17950 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 98.587 0.000 0.000 98.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 162.974 0.000 0.000 -162.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567888E-03 :DEN : DENSITY INTEGRALS = -5375.973391 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538623 -3.1538623 -3.1538623 -3.1498133 -3.1432398 :EIG00006: -3.1432398 -3.1432398 -3.1395563 -3.1395563 -3.1381589 :EIG00011: -3.1381589 -3.1381589 -0.1814898 0.2047918 0.2047918 :EIG00016: 0.2047918 0.4034237 0.4034237 0.4034237 0.5116320 :EIG00021: 0.5116320 0.5116320 0.5398486 0.5589261 0.5589261 :EIG00026: 0.5747919 0.5747919 0.5747919 0.6182088 0.6182088 :EIG00031: 0.6182088 0.7232413 0.7232413 0.7232413 0.7325286 :EIG00036: 0.7325286 0.7889588 0.7889588 0.7889588 0.9756810 :EIG00041: 0.9756810 0.9756810 1.0167504 1.0167504 1.0604128 :EIG00046: 1.0604128 1.0604128 1.1735040 1.2533833 1.2533833 :EIG00051: 1.2533833 1.3937587 1.3937587 1.3937587 1.4912573 :EIG00056: 1.5382670 1.5429557 1.5429557 1.5429557 1.8746770 :EIG00061: 1.8746770 2.0499529 2.0499529 2.0499529 2.1086233 :EIG00066: 2.1497319 2.1497319 2.2020612 2.2020612 2.2020612 :EIG00071: 2.3173084 2.3173084 2.3173084 2.4746973 2.4746973 :EIG00076: 2.4746973 2.5106882 2.5106882 2.5434332 2.5434332 :EIG00081: 2.5434332 2.7229084 2.7229085 2.7229085 2.7759068 :EIG00086: 2.8892288 2.8892288 2.8892288 2.9040380 2.9315537 :EIG00091: 2.9315537 2.9315537 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568941 0.601023 2.00000000 :BAN00027: 27 0.570515 0.627787 2.00000000 :BAN00028: 28 0.570515 0.627787 2.00000000 :BAN00029: 29 0.601890 0.688073 2.00000000 :BAN00030: 30 0.615266 0.688073 2.00000000 :BAN00031: 31 0.618209 0.691270 2.00000000 :BAN00032: 32 0.654043 0.723241 2.00000000 :BAN00033: 33 0.672362 0.723241 2.00000000 :BAN00034: 34 0.672362 0.731244 2.00000000 :BAN00035: 35 0.694972 0.739304 2.00000000 :BAN00036: 36 0.694972 0.742526 2.00000000 :BAN00037: 37 0.750131 0.790810 0.00000000 :BAN00038: 38 0.753996 0.790810 0.00000000 :BAN00039: 39 0.774913 0.889572 0.00000000 :BAN00040: 40 0.774913 0.975681 0.00000000 :BAN00041: 41 0.900817 1.177026 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74253 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3948 2.5595 2.2196 0.0000 0.0000 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 -3.1446 0.0001 -3.1430 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: 0.3470 0.2282 0.4659 0.3732 6.1739 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.678602 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1477 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2187 0.9172 0.4329 0.1563 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342768 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172319906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7680044618 = 26.2168331009 sum_i Sigma_oo(i)*n(i)/2= 81.3344865734 *n/2= 81.4028412075 :EORB -1.06862238671 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.475 0.000 0.000 -83.475 :1S 001: 1S -513.042397360 Ry :2S 001: 2S -58.974439471 Ry :2PP001: 2P* -50.675996164 Ry :2P 001: 2P -49.758626495 Ry :3S 001: 3S -5.637281420 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.147 0.000 0.000 159.147 :1S 002: 1S -130.049195522 Ry :2S 002: 2S -9.057231430 Ry :2PP002: 2P* -5.858274564 Ry :2P 002: 2P -5.810786131 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256120 0.000000 14883.048811 14889.304932 :RTO002: 2 7.338367 0.000000 1886.292454 1893.630821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6609156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6840248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378312 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000825 :DIS : CHARGE DISTANCE ( 0.0002083 for atom 1 spin 1) 0.0001454 :BIG check (qbig,qrms,qtot) 0.694D-04 0.112D-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 6.56862 DISTAN 0.0000425 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000348 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9220 Expected 0.0460 Next 0.0376 All 0.8999 :INFO : Bounds 0.889D-01 0.200D+00 0.266D+01 0.889D-01 :DIRM : MEMORY 8/8 RESCALE 4.306 RED 0.922 PRED 0.046 NEXT 0.038 :INFO : DMIXM and Projections 0.889D-01 0.376D-01 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.712D-04 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.262D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6840055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.112 0.000 0.000 15.112 partial forces :FOR002: 2.ATOM 3.827 0.000 0.000 -3.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.725 8.725 8.725 partial forces :FCA002: 2.ATOM -2.210 -2.210 -2.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.724916802 8.724916802 8.724916802 partial forces :FGL002: 2.ATOM -2.209519362 -2.209519362 -2.209519362 partial forces ------- FeSi.scf0 -------- --------- :ITE366:366. 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 = 0.64142E+00 :EFG001: EFG = 1.82927 *10**21 V / m**2 V20 TOT/SRF= 1.58419 0.10264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91463 0.00000 0.00000 -0.91463 0.00000 0.00000 0.00000 -0.91463 0.00000 0.00000 -0.91463 0.00000 0.00000 0.00000 1.82927 0.00000 0.00000 1.82927 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 = 0.38463E+00 :EFG002: EFG = -3.17950 *10**21 V / m**2 V20 TOT/SRF= -2.75353 0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 1.58975 0.00000 0.00000 1.58975 0.00000 0.00000 0.00000 -3.17950 0.00000 0.00000 -3.17950 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 98.569 0.000 0.000 98.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 163.002 0.000 0.000 -163.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1898114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3567891E-03 :DEN : DENSITY INTEGRALS = -5375.973551 (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 -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14025 0.96494 -0.82468 v5,v5c,v5x 0.14025 0.96494 -0.82468 ------- 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)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 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: -3.1538598 -3.1538598 -3.1538598 -3.1498108 -3.1432375 :EIG00006: -3.1432375 -3.1432375 -3.1395540 -3.1395540 -3.1381566 :EIG00011: -3.1381566 -3.1381566 -0.1814902 0.2047916 0.2047916 :EIG00016: 0.2047916 0.4034239 0.4034239 0.4034239 0.5116324 :EIG00021: 0.5116324 0.5116324 0.5398497 0.5589271 0.5589271 :EIG00026: 0.5747933 0.5747933 0.5747933 0.6182097 0.6182097 :EIG00031: 0.6182097 0.7232430 0.7232430 0.7232430 0.7325305 :EIG00036: 0.7325305 0.7889606 0.7889606 0.7889606 0.9756816 :EIG00041: 0.9756816 0.9756816 1.0167513 1.0167513 1.0604136 :EIG00046: 1.0604136 1.0604136 1.1735043 1.2533838 1.2533838 :EIG00051: 1.2533838 1.3937584 1.3937584 1.3937584 1.4912572 :EIG00056: 1.5382669 1.5429557 1.5429557 1.5429557 1.8746767 :EIG00061: 1.8746767 2.0499526 2.0499526 2.0499526 2.1086229 :EIG00066: 2.1497316 2.1497316 2.2020607 2.2020607 2.2020607 :EIG00071: 2.3173084 2.3173084 2.3173084 2.4746972 2.4746972 :EIG00076: 2.4746972 2.5106880 2.5106880 2.5434333 2.5434333 :EIG00081: 2.5434333 2.7229086 2.7229086 2.7229086 2.7759068 :EIG00086: 2.8892288 2.8892288 2.8892288 2.9040377 2.9315534 :EIG00091: 2.9315534 2.9315534 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568943 0.601024 2.00000000 :BAN00027: 27 0.570516 0.627788 2.00000000 :BAN00028: 28 0.570516 0.627788 2.00000000 :BAN00029: 29 0.601891 0.688075 2.00000000 :BAN00030: 30 0.615267 0.688075 2.00000000 :BAN00031: 31 0.618210 0.691271 2.00000000 :BAN00032: 32 0.654044 0.723243 2.00000000 :BAN00033: 33 0.672363 0.723243 2.00000000 :BAN00034: 34 0.672363 0.731246 2.00000000 :BAN00035: 35 0.694974 0.739306 2.00000000 :BAN00036: 36 0.694974 0.742528 2.00000000 :BAN00037: 37 0.750132 0.790812 0.00000000 :BAN00038: 38 0.753998 0.790812 0.00000000 :BAN00039: 39 0.774914 0.889573 0.00000000 :BAN00040: 40 0.774914 0.975682 0.00000000 :BAN00041: 41 0.900819 1.177026 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74253 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4443 6.1739 0.0241 2.1537 4.2906 0.0000 1.3948 2.5595 2.2196 0.0000 0.0000 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 -3.1446 0.0001 -3.1430 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: 0.3470 0.2282 0.4659 0.3732 6.1738 0.6314 0.0240 0.5319 :VZZ001: EFG INSIDE SPHERE 1 = 1.678696 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7510 0.9178 0.1566 0.0137 0.3411 0.5766 0.0000 0.0324 0.0523 0.0719 0.0000 0.0000 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 -3.1477 0.0005 -3.1469 0.0004 -3.1459 0.0002 -3.1452 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: 0.7507 0.2187 0.9172 0.4329 0.1563 0.5688 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.342765 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.172221956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.7680044618 = 26.2168331009 sum_i Sigma_oo(i)*n(i)/2= 81.3344865734 *n/2= 81.4028412075 :EORB -1.06862238671 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 83.462 0.000 0.000 -83.462 :1S 001: 1S -513.042396966 Ry :2S 001: 2S -58.974437218 Ry :2PP001: 2P* -50.675994132 Ry :2P 001: 2P -49.758624444 Ry :3S 001: 3S -5.637278945 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 159.171 0.000 0.000 159.171 :1S 002: 1S -130.049196933 Ry :2S 002: 2S -9.057231795 Ry :2PP002: 2P* -5.858275007 Ry :2P 002: 2P -5.810786571 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256124 0.000000 14883.048775 14889.304900 :RTO002: 2 7.338377 0.000000 1886.292469 1893.630846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6609413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6840059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000787 :DIS : CHARGE DISTANCE ( 0.0001930 for atom 1 spin 1) 0.0001359 :BIG check (qbig,qrms,qtot) 0.643D-04 0.104D-03 0.136D-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 6.56859 DISTAN 0.0000405 :CHARG: CLM CHARGE TOTAL 0.97729 DISTAN 0.0000323 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9400 Expected 0.0376 Next 0.0395 All 0.9293 :INFO : Bounds 0.957D-01 0.200D+00 0.253D+01 0.957D-01 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 0.940 PRED 0.038 NEXT 0.039 :INFO : DMIXM and Projections 0.957D-01 0.395D-01 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.714D-04 ANGLE= 157.3 DEGREES :DIRB : |BROYD|= 0.508D-04 |PRATT|= 0.262D-03 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6840067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.107 0.000 0.000 15.107 partial forces :FOR002: 2.ATOM 3.831 0.000 0.000 -3.831 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.722 8.722 8.722 partial forces :FCA002: 2.ATOM -2.212 -2.212 -2.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.722030051 8.722030051 8.722030051 partial forces :FGL002: 2.ATOM -2.211828763 -2.211828763 -2.211828763 partial forces