------- FeSi.scf0 -------- --------- :ITE485:485. 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 = 0.64192E+00 :EFG001: EFG = 2.69151 *10**21 V / m**2 V20 TOT/SRF= 2.33091 0.10805 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34575 0.00000 0.00000 -1.34575 0.00000 0.00000 0.00000 -1.34575 0.00000 0.00000 -1.34575 0.00000 0.00000 0.00000 2.69151 0.00000 0.00000 2.69151 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 = 0.38454E+00 :EFG002: EFG = -3.09434 *10**21 V / m**2 V20 TOT/SRF= -2.67978 0.05489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54717 0.00000 0.00000 1.54717 0.00000 0.00000 0.00000 1.54717 0.00000 0.00000 1.54717 0.00000 0.00000 0.00000 -3.09434 0.00000 0.00000 -3.09434 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 111.688 0.000 0.000 111.688 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.998 0.000 0.000 -182.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603119E-03 :DEN : DENSITY INTEGRALS = -5375.741497 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96518 -0.82474 v5,v5c,v5x 0.14044 0.96518 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1576729 -3.1576729 -3.1576729 -3.1536730 -3.1436436 :EIG00006: -3.1436436 -3.1436436 -3.1399633 -3.1399633 -3.1386038 :EIG00011: -3.1386038 -3.1386038 -0.1816605 0.2045423 0.2045423 :EIG00016: 0.2045423 0.4032993 0.4032993 0.4032993 0.5103803 :EIG00021: 0.5103803 0.5103803 0.5382563 0.5578015 0.5578015 :EIG00026: 0.5744301 0.5744301 0.5744301 0.6180512 0.6180512 :EIG00031: 0.6180512 0.7222773 0.7222773 0.7222773 0.7325873 :EIG00036: 0.7325873 0.7869256 0.7869256 0.7869256 0.9742623 :EIG00041: 0.9742623 0.9742623 1.0157899 1.0157899 1.0603668 :EIG00046: 1.0603668 1.0603668 1.1732205 1.2533561 1.2533562 :EIG00051: 1.2533562 1.3936073 1.3936073 1.3936073 1.4906017 :EIG00056: 1.5382410 1.5426981 1.5426981 1.5426981 1.8746474 :EIG00061: 1.8746474 2.0495277 2.0495277 2.0495277 2.1079552 :EIG00066: 2.1494440 2.1494440 2.2017556 2.2017556 2.2017556 :EIG00071: 2.3173582 2.3173582 2.3173582 2.4747593 2.4747593 :EIG00076: 2.4747593 2.5105084 2.5105084 2.5434766 2.5434766 :EIG00081: 2.5434766 2.7228424 2.7228424 2.7228424 2.7762272 :EIG00086: 2.8888102 2.8888102 2.8888102 2.9034546 2.9310869 :EIG00091: 2.9310869 2.9310869 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569739 0.600028 2.00000000 :BAN00027: 27 0.572323 0.625382 2.00000000 :BAN00028: 28 0.573221 0.626361 2.00000000 :BAN00029: 29 0.601381 0.684069 2.00000000 :BAN00030: 30 0.614198 0.685052 2.00000000 :BAN00031: 31 0.618051 0.689905 2.00000000 :BAN00032: 32 0.654723 0.722277 2.00000000 :BAN00033: 33 0.671667 0.722277 2.00000000 :BAN00034: 34 0.672241 0.731152 2.00000000 :BAN00035: 35 0.693511 0.738219 2.00000000 :BAN00036: 36 0.693766 0.741064 2.00000000 :BAN00037: 37 0.748566 0.787437 0.00000000 :BAN00038: 38 0.753607 0.788874 0.00000000 :BAN00039: 39 0.778011 0.883903 0.00000000 :BAN00040: 40 0.778557 0.974262 0.00000000 :BAN00041: 41 0.899781 1.152134 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74106 :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 = 0.81417 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1745 0.0240 2.1531 4.2911 0.0000 1.4186 2.5884 2.1674 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1744 0.6288 0.0239 0.5280 :VZZ001: EFG INSIDE SPHERE 1 = 2.578148 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9166 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2185 0.9161 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.256701 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284689937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0005292326 = 26.2476878551 sum_i Sigma_oo(i)*n(i)/2= 81.4859775307 *n/2= 81.6002495774 :EORB -1.05829835434 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.719 0.000 0.000 -99.719 :1S 001: 1S -513.045165458 Ry :2S 001: 2S -58.977396406 Ry :2PP001: 2P* -50.678952997 Ry :2P 001: 2P -49.761582845 Ry :3S 001: 3S -5.638948136 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.511 0.000 0.000 175.511 :1S 002: 1S -130.050278779 Ry :2S 002: 2S -9.058043888 Ry :2PP002: 2P* -5.859103821 Ry :2P 002: 2P -5.811614150 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245123 0.000000 14883.074154 14889.319277 :RTO002: 2 7.327304 0.000000 1886.295178 1893.622482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6663477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0000615 for atom 1 spin 1) 0.0000436 :BIG check (qbig,qrms,qtot) 0.205D-04 0.333D-04 0.436D-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 6.62505 DISTAN 0.0000356 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000283 :REDuction and DMIX in Broyd: 1.0999 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.969 0.000 0.000 11.969 partial forces :FOR002: 2.ATOM 7.487 0.000 0.000 -7.487 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.910 6.910 6.910 partial forces :FCA002: 2.ATOM -4.323 -4.323 -4.323 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.910305003 6.910305003 6.910305003 partial forces :FGL002: 2.ATOM -4.322621235 -4.322621235 -4.322621235 partial forces ------- FeSi.scf0 -------- --------- :ITE486:486. 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 = 0.64192E+00 :EFG001: EFG = 2.69251 *10**21 V / m**2 V20 TOT/SRF= 2.33178 0.10806 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34626 0.00000 0.00000 -1.34626 0.00000 0.00000 0.00000 -1.34626 0.00000 0.00000 -1.34626 0.00000 0.00000 0.00000 2.69251 0.00000 0.00000 2.69251 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 = 0.38454E+00 :EFG002: EFG = -3.09437 *10**21 V / m**2 V20 TOT/SRF= -2.67980 0.05488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54719 0.00000 0.00000 1.54719 0.00000 0.00000 0.00000 1.54719 0.00000 0.00000 1.54719 0.00000 0.00000 0.00000 -3.09437 0.00000 0.00000 -3.09437 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 111.686 0.000 0.000 111.686 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.000 0.000 0.000 -183.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603200E-03 :DEN : DENSITY INTEGRALS = -5375.741381 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96518 -0.82474 v5,v5c,v5x 0.14044 0.96518 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1576758 -3.1576758 -3.1576758 -3.1536759 -3.1436428 :EIG00006: -3.1436428 -3.1436428 -3.1399626 -3.1399626 -3.1386030 :EIG00011: -3.1386030 -3.1386030 -0.1816606 0.2045420 0.2045420 :EIG00016: 0.2045420 0.4032993 0.4032993 0.4032993 0.5103795 :EIG00021: 0.5103795 0.5103795 0.5382550 0.5578010 0.5578010 :EIG00026: 0.5744305 0.5744305 0.5744305 0.6180517 0.6180517 :EIG00031: 0.6180517 0.7222770 0.7222770 0.7222770 0.7325882 :EIG00036: 0.7325882 0.7869245 0.7869245 0.7869245 0.9742613 :EIG00041: 0.9742613 0.9742613 1.0157895 1.0157895 1.0603672 :EIG00046: 1.0603672 1.0603672 1.1732202 1.2533561 1.2533561 :EIG00051: 1.2533561 1.3936072 1.3936072 1.3936072 1.4906010 :EIG00056: 1.5382409 1.5426980 1.5426980 1.5426980 1.8746475 :EIG00061: 1.8746475 2.0495274 2.0495274 2.0495274 2.1079546 :EIG00066: 2.1494438 2.1494438 2.2017553 2.2017554 2.2017554 :EIG00071: 2.3173581 2.3173581 2.3173581 2.4747593 2.4747593 :EIG00076: 2.4747593 2.5105083 2.5105083 2.5434767 2.5434767 :EIG00081: 2.5434767 2.7228424 2.7228424 2.7228424 2.7762272 :EIG00086: 2.8888100 2.8888100 2.8888100 2.9034543 2.9310867 :EIG00091: 2.9310867 2.9310867 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569738 0.600028 2.00000000 :BAN00027: 27 0.572323 0.625382 2.00000000 :BAN00028: 28 0.573220 0.626361 2.00000000 :BAN00029: 29 0.601382 0.684069 2.00000000 :BAN00030: 30 0.614198 0.685053 2.00000000 :BAN00031: 31 0.618052 0.689905 2.00000000 :BAN00032: 32 0.654722 0.722277 2.00000000 :BAN00033: 33 0.671667 0.722277 2.00000000 :BAN00034: 34 0.672240 0.731153 2.00000000 :BAN00035: 35 0.693510 0.738219 2.00000000 :BAN00036: 36 0.693765 0.741064 2.00000000 :BAN00037: 37 0.748566 0.787436 0.00000000 :BAN00038: 38 0.753606 0.788873 0.00000000 :BAN00039: 39 0.778011 0.883903 0.00000000 :BAN00040: 40 0.778557 0.974261 0.00000000 :BAN00041: 41 0.899780 1.152134 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74106 :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 = 0.81417 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1745 0.0240 2.1531 4.2911 0.0000 1.4186 2.5884 2.1674 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1744 0.6288 0.0239 0.5280 :VZZ001: EFG INSIDE SPHERE 1 = 2.577380 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9166 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2185 0.9161 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.256685 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284709148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0005292326 = 26.2476878551 sum_i Sigma_oo(i)*n(i)/2= 81.4859775307 *n/2= 81.6002495774 :EORB -1.05829835434 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.719 0.000 0.000 -99.719 :1S 001: 1S -513.045167190 Ry :2S 001: 2S -58.977397852 Ry :2PP001: 2P* -50.678954494 Ry :2P 001: 2P -49.761584337 Ry :3S 001: 3S -5.638948637 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.511 0.000 0.000 175.511 :1S 002: 1S -130.050279759 Ry :2S 002: 2S -9.058044611 Ry :2PP002: 2P* -5.859104559 Ry :2P 002: 2P -5.811614887 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245120 0.000000 14883.074176 14889.319296 :RTO002: 2 7.327305 0.000000 1886.295180 1893.622485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6663442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DIS : CHARGE DISTANCE ( 0.0000579 for atom 1 spin 1) 0.0000415 :BIG check (qbig,qrms,qtot) 0.193D-04 0.316D-04 0.415D-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 6.62505 DISTAN 0.0000343 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000273 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9629 Expected 1.0000 Next 0.3717 All 0.9635 :INFO : Bounds 0.259D-01 0.200D+00 0.269D+00 0.259D-01 :DIRM : MEMORY 1/8 RESCALE 3.851 RED 0.963 PRED 1.000 NEXT 0.372 :INFO : DMIXM and Projections 0.259D-01 0.372D+00 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.150D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.597D-04 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.967 0.000 0.000 11.967 partial forces :FOR002: 2.ATOM 7.489 0.000 0.000 -7.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.909 6.909 6.909 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.909150303 6.909150303 6.909150303 partial forces :FGL002: 2.ATOM -4.323775935 -4.323775935 -4.323775935 partial forces ------- FeSi.scf0 -------- --------- :ITE487:487. 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 = 0.64192E+00 :EFG001: EFG = 2.71544 *10**21 V / m**2 V20 TOT/SRF= 2.35164 0.10811 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35772 0.00000 0.00000 -1.35772 0.00000 0.00000 0.00000 -1.35772 0.00000 0.00000 -1.35772 0.00000 0.00000 0.00000 2.71544 0.00000 0.00000 2.71544 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 = 0.38454E+00 :EFG002: EFG = -3.09510 *10**21 V / m**2 V20 TOT/SRF= -2.68044 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54755 0.00000 0.00000 1.54755 0.00000 0.00000 0.00000 1.54755 0.00000 0.00000 1.54755 0.00000 0.00000 0.00000 -3.09510 0.00000 0.00000 -3.09510 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 111.635 0.000 0.000 111.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.033 0.000 0.000 -183.033 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605057E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605057E-03 :DEN : DENSITY INTEGRALS = -5375.738869 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577408 -3.1577408 -3.1577408 -3.1537420 -3.1436237 :EIG00006: -3.1436237 -3.1436237 -3.1399434 -3.1399434 -3.1385846 :EIG00011: -3.1385846 -3.1385846 -0.1816642 0.2045373 0.2045373 :EIG00016: 0.2045373 0.4032980 0.4032980 0.4032980 0.5103617 :EIG00021: 0.5103617 0.5103617 0.5382268 0.5577897 0.5577897 :EIG00026: 0.5744393 0.5744393 0.5744393 0.6180624 0.6180624 :EIG00031: 0.6180624 0.7222700 0.7222700 0.7222700 0.7326104 :EIG00036: 0.7326104 0.7869013 0.7869013 0.7869013 0.9742386 :EIG00041: 0.9742386 0.9742386 1.0157814 1.0157814 1.0603761 :EIG00046: 1.0603761 1.0603761 1.1732142 1.2533558 1.2533558 :EIG00051: 1.2533558 1.3936050 1.3936050 1.3936050 1.4905869 :EIG00056: 1.5382380 1.5426963 1.5426963 1.5426963 1.8746483 :EIG00061: 1.8746483 2.0495217 2.0495217 2.0495217 2.1079401 :EIG00066: 2.1494391 2.1494391 2.2017489 2.2017489 2.2017489 :EIG00071: 2.3173570 2.3173570 2.3173570 2.4747597 2.4747597 :EIG00076: 2.4747597 2.5105051 2.5105051 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228425 2.7228425 2.7228425 2.7762281 :EIG00086: 2.8888071 2.8888071 2.8888071 2.9034458 2.9310808 :EIG00091: 2.9310808 2.9310808 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569737 0.600033 2.00000000 :BAN00027: 27 0.572321 0.625371 2.00000000 :BAN00028: 28 0.573219 0.626349 2.00000000 :BAN00029: 29 0.601384 0.684088 2.00000000 :BAN00030: 30 0.614197 0.685074 2.00000000 :BAN00031: 31 0.618062 0.689911 2.00000000 :BAN00032: 32 0.654709 0.722270 2.00000000 :BAN00033: 33 0.671659 0.722270 2.00000000 :BAN00034: 34 0.672234 0.731175 2.00000000 :BAN00035: 35 0.693487 0.738222 2.00000000 :BAN00036: 36 0.693755 0.741051 2.00000000 :BAN00037: 37 0.748551 0.787421 0.00000000 :BAN00038: 38 0.753592 0.788857 0.00000000 :BAN00039: 39 0.778005 0.883892 0.00000000 :BAN00040: 40 0.778551 0.974239 0.00000000 :BAN00041: 41 0.899777 1.152126 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81416 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1745 0.0240 2.1531 4.2911 0.0000 1.4187 2.5882 2.1677 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1744 0.6288 0.0239 0.5280 :VZZ001: EFG INSIDE SPHERE 1 = 2.559829 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9166 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2185 0.9161 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.256316 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.285095135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0005292326 = 26.2476878551 sum_i Sigma_oo(i)*n(i)/2= 81.4859775307 *n/2= 81.6002495774 :EORB -1.05829835434 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.725 0.000 0.000 -99.725 :1S 001: 1S -513.045204259 Ry :2S 001: 2S -58.977428654 Ry :2PP001: 2P* -50.678986413 Ry :2P 001: 2P -49.761616152 Ry :3S 001: 3S -5.638958809 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.519 0.000 0.000 175.519 :1S 002: 1S -130.050302338 Ry :2S 002: 2S -9.058061347 Ry :2PP002: 2P* -5.859121654 Ry :2P 002: 2P -5.811631959 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245064 0.000000 14883.074645 14889.319709 :RTO002: 2 7.327334 0.000000 1886.295233 1893.622567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6662772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0000307 for atom 1 spin 1) 0.0000199 :BIG check (qbig,qrms,qtot) 0.102D-04 0.160D-04 0.199D-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 6.62503 DISTAN 0.0000125 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000095 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.3555 Expected 0.3717 Next 0.9976 All 0.3484 :INFO : Bounds 0.519D-01 0.200D+00 0.100D+00 0.519D-01 :DIRM : MEMORY 2/8 RESCALE 3.823 RED 0.355 PRED 0.372 NEXT 0.998 :INFO : DMIXM and Projections 0.519D-01 0.998D+00 :DIRP : |BROYD|= 0.142D-04 |PRATT|= 0.108D-04 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.573D-04 |PRATT|= 0.416D-04 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.910 0.000 0.000 11.910 partial forces :FOR002: 2.ATOM 7.514 0.000 0.000 -7.514 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.876 6.876 6.876 partial forces :FCA002: 2.ATOM -4.338 -4.338 -4.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.876241339 6.876241339 6.876241339 partial forces :FGL002: 2.ATOM -4.338209691 -4.338209691 -4.338209691 partial forces ------- FeSi.scf0 -------- --------- :ITE488:488. 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 = 0.64192E+00 :EFG001: EFG = 2.71575 *10**21 V / m**2 V20 TOT/SRF= 2.35191 0.10811 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35787 0.00000 0.00000 -1.35787 0.00000 0.00000 0.00000 -1.35787 0.00000 0.00000 -1.35787 0.00000 0.00000 0.00000 2.71575 0.00000 0.00000 2.71575 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 = 0.38453E+00 :EFG002: EFG = -3.09512 *10**21 V / m**2 V20 TOT/SRF= -2.68045 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54756 0.00000 0.00000 1.54756 0.00000 0.00000 0.00000 1.54756 0.00000 0.00000 1.54756 0.00000 0.00000 0.00000 -3.09512 0.00000 0.00000 -3.09512 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 111.636 0.000 0.000 111.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.029 0.000 0.000 -183.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605145E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605145E-03 :DEN : DENSITY INTEGRALS = -5375.739065 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577400 -3.1577400 -3.1577400 -3.1537412 -3.1436213 :EIG00006: -3.1436213 -3.1436213 -3.1399410 -3.1399410 -3.1385822 :EIG00011: -3.1385822 -3.1385822 -0.1816643 0.2045373 0.2045373 :EIG00016: 0.2045373 0.4032981 0.4032981 0.4032981 0.5103622 :EIG00021: 0.5103622 0.5103622 0.5382273 0.5577904 0.5577904 :EIG00026: 0.5744406 0.5744406 0.5744406 0.6180635 0.6180635 :EIG00031: 0.6180635 0.7222713 0.7222713 0.7222713 0.7326124 :EIG00036: 0.7326124 0.7869024 0.7869024 0.7869024 0.9742390 :EIG00041: 0.9742390 0.9742390 1.0157820 1.0157820 1.0603770 :EIG00046: 1.0603770 1.0603770 1.1732144 1.2533560 1.2533560 :EIG00051: 1.2533560 1.3936049 1.3936049 1.3936049 1.4905868 :EIG00056: 1.5382380 1.5426965 1.5426965 1.5426965 1.8746483 :EIG00061: 1.8746483 2.0495217 2.0495217 2.0495217 2.1079400 :EIG00066: 2.1494390 2.1494390 2.2017488 2.2017488 2.2017488 :EIG00071: 2.3173570 2.3173570 2.3173570 2.4747597 2.4747597 :EIG00076: 2.4747597 2.5105050 2.5105050 2.5434781 2.5434781 :EIG00081: 2.5434781 2.7228427 2.7228427 2.7228427 2.7762279 :EIG00086: 2.8888073 2.8888073 2.8888073 2.9034458 2.9310808 :EIG00091: 2.9310808 2.9310808 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569738 0.600034 2.00000000 :BAN00027: 27 0.572323 0.625373 2.00000000 :BAN00028: 28 0.573220 0.626350 2.00000000 :BAN00029: 29 0.601386 0.684089 2.00000000 :BAN00030: 30 0.614198 0.685076 2.00000000 :BAN00031: 31 0.618063 0.689912 2.00000000 :BAN00032: 32 0.654710 0.722271 2.00000000 :BAN00033: 33 0.671661 0.722271 2.00000000 :BAN00034: 34 0.672235 0.731177 2.00000000 :BAN00035: 35 0.693488 0.738224 2.00000000 :BAN00036: 36 0.693756 0.741052 2.00000000 :BAN00037: 37 0.748553 0.787422 0.00000000 :BAN00038: 38 0.753593 0.788858 0.00000000 :BAN00039: 39 0.778006 0.883893 0.00000000 :BAN00040: 40 0.778552 0.974239 0.00000000 :BAN00041: 41 0.899778 1.152126 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81416 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1745 0.0240 2.1531 4.2911 0.0000 1.4187 2.5882 2.1677 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1744 0.6288 0.0239 0.5280 :VZZ001: EFG INSIDE SPHERE 1 = 2.559502 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9166 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2185 0.9161 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.256305 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.285014847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0005292326 = 26.2476878551 sum_i Sigma_oo(i)*n(i)/2= 81.4859775307 *n/2= 81.6002495774 :EORB -1.05829835434 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.726 0.000 0.000 -99.726 :1S 001: 1S -513.045200778 Ry :2S 001: 2S -58.977425511 Ry :2PP001: 2P* -50.678983209 Ry :2P 001: 2P -49.761612954 Ry :3S 001: 3S -5.638956902 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.515 0.000 0.000 175.515 :1S 002: 1S -130.050303037 Ry :2S 002: 2S -9.058062013 Ry :2PP002: 2P* -5.859122320 Ry :2P 002: 2P -5.811632624 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245066 0.000000 14883.074614 14889.319681 :RTO002: 2 7.327343 0.000000 1886.295233 1893.622576 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6662958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000209 for atom 1 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.697D-05 0.108D-04 0.131D-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 6.62502 DISTAN 0.0000119 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000084 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9196 Expected 0.9976 Next 0.7811 All 0.8905 :INFO : Bounds 0.583D-01 0.200D+00 0.128D+00 0.583D-01 :DIRM : MEMORY 3/8 RESCALE 3.773 RED 0.920 PRED 0.998 NEXT 0.781 :INFO : DMIXM and Projections 0.583D-01 0.781D+00 :DIRP : |BROYD|= 0.566D-04 |PRATT|= 0.114D-04 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.415D-04 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.910 0.000 0.000 11.910 partial forces :FOR002: 2.ATOM 7.514 0.000 0.000 -7.514 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.876 6.876 6.876 partial forces :FCA002: 2.ATOM -4.338 -4.338 -4.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.876241339 6.876241339 6.876241339 partial forces :FGL002: 2.ATOM -4.338209691 -4.338209691 -4.338209691 partial forces ------- FeSi.scf0 -------- --------- :ITE489:489. 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 = 0.64192E+00 :EFG001: EFG = 2.71666 *10**21 V / m**2 V20 TOT/SRF= 2.35269 0.10811 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35833 0.00000 0.00000 -1.35833 0.00000 0.00000 0.00000 -1.35833 0.00000 0.00000 -1.35833 0.00000 0.00000 0.00000 2.71666 0.00000 0.00000 2.71666 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 = 0.38453E+00 :EFG002: EFG = -3.09519 *10**21 V / m**2 V20 TOT/SRF= -2.68051 0.05485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54760 0.00000 0.00000 1.54760 0.00000 0.00000 0.00000 1.54760 0.00000 0.00000 1.54760 0.00000 0.00000 0.00000 -3.09519 0.00000 0.00000 -3.09519 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 111.641 0.000 0.000 111.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.010 0.000 0.000 -183.010 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605489E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605489E-03 :DEN : DENSITY INTEGRALS = -5375.739613 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577386 -3.1577386 -3.1577386 -3.1537398 -3.1436147 :EIG00006: -3.1436147 -3.1436147 -3.1399344 -3.1399344 -3.1385757 :EIG00011: -3.1385757 -3.1385757 -0.1816645 0.2045373 0.2045373 :EIG00016: 0.2045373 0.4032986 0.4032986 0.4032986 0.5103634 :EIG00021: 0.5103634 0.5103634 0.5382282 0.5577922 0.5577922 :EIG00026: 0.5744441 0.5744441 0.5744441 0.6180666 0.6180666 :EIG00031: 0.6180666 0.7222745 0.7222745 0.7222745 0.7326180 :EIG00036: 0.7326180 0.7869053 0.7869053 0.7869053 0.9742398 :EIG00041: 0.9742398 0.9742398 1.0157840 1.0157840 1.0603797 :EIG00046: 1.0603797 1.0603797 1.1732147 1.2533566 1.2533566 :EIG00051: 1.2533566 1.3936049 1.3936049 1.3936049 1.4905865 :EIG00056: 1.5382380 1.5426971 1.5426971 1.5426971 1.8746484 :EIG00061: 1.8746484 2.0495219 2.0495219 2.0495219 2.1079397 :EIG00066: 2.1494387 2.1494388 2.2017485 2.2017485 2.2017485 :EIG00071: 2.3173568 2.3173568 2.3173568 2.4747596 2.4747596 :EIG00076: 2.4747596 2.5105047 2.5105047 2.5434783 2.5434783 :EIG00081: 2.5434783 2.7228431 2.7228431 2.7228431 2.7762274 :EIG00086: 2.8888080 2.8888080 2.8888081 2.9034458 2.9310812 :EIG00091: 2.9310812 2.9310812 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569740 0.600037 2.00000000 :BAN00027: 27 0.572325 0.625375 2.00000000 :BAN00028: 28 0.573223 0.626353 2.00000000 :BAN00029: 29 0.601389 0.684094 2.00000000 :BAN00030: 30 0.614200 0.685081 2.00000000 :BAN00031: 31 0.618067 0.689916 2.00000000 :BAN00032: 32 0.654713 0.722275 2.00000000 :BAN00033: 33 0.671664 0.722275 2.00000000 :BAN00034: 34 0.672238 0.731182 2.00000000 :BAN00035: 35 0.693491 0.738228 2.00000000 :BAN00036: 36 0.693759 0.741055 2.00000000 :BAN00037: 37 0.748556 0.787425 0.00000000 :BAN00038: 38 0.753597 0.788861 0.00000000 :BAN00039: 39 0.778010 0.883896 0.00000000 :BAN00040: 40 0.778556 0.974240 0.00000000 :BAN00041: 41 0.899781 1.152126 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74106 :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 = 0.81417 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1745 0.0240 2.1531 4.2911 0.0000 1.4187 2.5881 2.1677 0.0000 0.0000 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 -3.1461 0.0001 -3.1442 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: 0.3465 0.2248 0.4658 0.3724 6.1744 0.6288 0.0239 0.5280 :VZZ001: EFG INSIDE SPHERE 1 = 2.558411 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9166 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2185 0.9161 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.256274 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284800108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0005292326 = 26.2476878551 sum_i Sigma_oo(i)*n(i)/2= 81.4859775307 *n/2= 81.6002495774 :EORB -1.05829835434 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.728 0.000 0.000 -99.728 :1S 001: 1S -513.045190935 Ry :2S 001: 2S -58.977416805 Ry :2PP001: 2P* -50.678974308 Ry :2P 001: 2P -49.761604071 Ry :3S 001: 3S -5.638951805 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.500 0.000 0.000 175.500 :1S 002: 1S -130.050304474 Ry :2S 002: 2S -9.058063594 Ry :2PP002: 2P* -5.859123877 Ry :2P 002: 2P -5.811634181 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245072 0.000000 14883.074521 14889.319593 :RTO002: 2 7.327365 0.000000 1886.295233 1893.622597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6663453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000096 for atom 1 spin 1) 0.0000083 :BIG check (qbig,qrms,qtot) 0.320D-05 0.595D-05 0.831D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.62499 DISTAN 0.0000096 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000058 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7534 Expected 0.7811 Next 0.3982 All 0.7037 :INFO : Bounds 0.828D-01 0.200D+00 0.251D+00 0.828D-01 :DIRM : MEMORY 4/8 RESCALE 3.681 RED 0.753 PRED 0.781 NEXT 0.398 :INFO : DMIXM and Projections 0.828D-01 0.398D+00 :DIRP : |BROYD|= 0.890D-04 |PRATT|= 0.128D-04 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.414D-04 ANGLE= 13.1 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912180 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.913 0.000 0.000 11.913 partial forces :FOR002: 2.ATOM 7.510 0.000 0.000 -7.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.878 6.878 6.878 partial forces :FCA002: 2.ATOM -4.336 -4.336 -4.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.877973390 6.877973390 6.877973390 partial forces :FGL002: 2.ATOM -4.335900290 -4.335900290 -4.335900290 partial forces ------- FeSi.scf0 -------- --------- :ITE490:490. 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 = 0.64192E+00 :EFG001: EFG = 2.71475 *10**21 V / m**2 V20 TOT/SRF= 2.35104 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35738 0.00000 0.00000 -1.35738 0.00000 0.00000 0.00000 -1.35738 0.00000 0.00000 -1.35738 0.00000 0.00000 0.00000 2.71475 0.00000 0.00000 2.71475 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 = 0.38454E+00 :EFG002: EFG = -3.09520 *10**21 V / m**2 V20 TOT/SRF= -2.68053 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54760 0.00000 0.00000 1.54760 0.00000 0.00000 0.00000 1.54760 0.00000 0.00000 1.54760 0.00000 0.00000 0.00000 -3.09520 0.00000 0.00000 -3.09520 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 111.655 0.000 0.000 111.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.972 0.000 0.000 -182.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605870E-03 :DEN : DENSITY INTEGRALS = -5375.739789 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577372 -3.1577372 -3.1577372 -3.1537384 -3.1436167 :EIG00006: -3.1436167 -3.1436167 -3.1399364 -3.1399364 -3.1385776 :EIG00011: -3.1385776 -3.1385776 -0.1816637 0.2045382 0.2045382 :EIG00016: 0.2045382 0.4032982 0.4032982 0.4032982 0.5103642 :EIG00021: 0.5103642 0.5103642 0.5382280 0.5577925 0.5577925 :EIG00026: 0.5744425 0.5744425 0.5744425 0.6180656 0.6180656 :EIG00031: 0.6180656 0.7222736 0.7222736 0.7222736 0.7326158 :EIG00036: 0.7326158 0.7869058 0.7869058 0.7869058 0.9742411 :EIG00041: 0.9742411 0.9742411 1.0157844 1.0157844 1.0603791 :EIG00046: 1.0603791 1.0603791 1.1732143 1.2533557 1.2533557 :EIG00051: 1.2533557 1.3936056 1.3936056 1.3936056 1.4905874 :EIG00056: 1.5382377 1.5426977 1.5426977 1.5426977 1.8746488 :EIG00061: 1.8746488 2.0495230 2.0495230 2.0495230 2.1079407 :EIG00066: 2.1494398 2.1494398 2.2017497 2.2017497 2.2017497 :EIG00071: 2.3173567 2.3173567 2.3173567 2.4747593 2.4747593 :EIG00076: 2.4747593 2.5105057 2.5105057 2.5434781 2.5434781 :EIG00081: 2.5434781 2.7228430 2.7228430 2.7228430 2.7762267 :EIG00086: 2.8888082 2.8888082 2.8888082 2.9034467 2.9310823 :EIG00091: 2.9310823 2.9310823 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569740 0.600036 2.00000000 :BAN00027: 27 0.572324 0.625375 2.00000000 :BAN00028: 28 0.573222 0.626353 2.00000000 :BAN00029: 29 0.601388 0.684092 2.00000000 :BAN00030: 30 0.614199 0.685079 2.00000000 :BAN00031: 31 0.618066 0.689915 2.00000000 :BAN00032: 32 0.654713 0.722274 2.00000000 :BAN00033: 33 0.671663 0.722274 2.00000000 :BAN00034: 34 0.672237 0.731180 2.00000000 :BAN00035: 35 0.693491 0.738226 2.00000000 :BAN00036: 36 0.693758 0.741055 2.00000000 :BAN00037: 37 0.748556 0.787425 0.00000000 :BAN00038: 38 0.753597 0.788861 0.00000000 :BAN00039: 39 0.778010 0.883896 0.00000000 :BAN00040: 40 0.778555 0.974241 0.00000000 :BAN00041: 41 0.899781 1.152127 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1741 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1673 0.0000 0.0000 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 -3.1461 0.0001 -3.1442 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: 0.3465 0.2249 0.4658 0.3724 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.535810 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2186 0.9162 0.4314 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255357 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284512556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0060570302 = 26.248600003 sum_i Sigma_oo(i)*n(i)/2= 81.4915442711 *n/2= 81.6019725449 :EORB -1.05717975482 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.728 0.000 0.000 -99.728 :1S 001: 1S -513.045187920 Ry :2S 001: 2S -58.977415275 Ry :2PP001: 2P* -50.678972557 Ry :2P 001: 2P -49.761602340 Ry :3S 001: 3S -5.638952591 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.473 0.000 0.000 175.473 :1S 002: 1S -130.050299736 Ry :2S 002: 2S -9.058060592 Ry :2PP002: 2P* -5.859120737 Ry :2P 002: 2P -5.811631048 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245386 0.000000 14883.074443 14889.319828 :RTO002: 2 7.327704 0.000000 1886.295217 1893.622921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912180 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0002602 for atom 1 spin 1) 0.0001933 :BIG check (qbig,qrms,qtot) 0.867D-04 0.145D-03 0.193D-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 6.62494 DISTAN 0.0000402 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000398 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 5.6584 Expected 0.3982 Next 0.1443 All 6.5982 :INFO : Bounds 0.414D-01 0.200D+00 0.693D+00 0.414D-01 :DIRM : MEMORY 5/8 RESCALE 3.765 RED 5.658 PRED 0.398 NEXT 0.144 :INFO : DMIXM and Projections 0.414D-01 0.144D+00 :DIRP : |BROYD|= 0.717D-04 |PRATT|= 0.274D-04 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.137D-03 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.927 0.000 0.000 11.927 partial forces :FOR002: 2.ATOM 7.499 0.000 0.000 -7.499 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.886 6.886 6.886 partial forces :FCA002: 2.ATOM -4.330 -4.330 -4.330 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.886056293 6.886056293 6.886056293 partial forces :FGL002: 2.ATOM -4.329549438 -4.329549438 -4.329549438 partial forces ------- FeSi.scf0 -------- --------- :ITE491:491. 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 = 0.64192E+00 :EFG001: EFG = 2.71631 *10**21 V / m**2 V20 TOT/SRF= 2.35239 0.10811 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35816 0.00000 0.00000 -1.35816 0.00000 0.00000 0.00000 -1.35816 0.00000 0.00000 -1.35816 0.00000 0.00000 0.00000 2.71631 0.00000 0.00000 2.71631 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 = 0.38453E+00 :EFG002: EFG = -3.09519 *10**21 V / m**2 V20 TOT/SRF= -2.68052 0.05485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54760 0.00000 0.00000 1.54760 0.00000 0.00000 0.00000 1.54760 0.00000 0.00000 1.54760 0.00000 0.00000 0.00000 -3.09519 0.00000 0.00000 -3.09519 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 111.644 0.000 0.000 111.644 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.002 0.000 0.000 -183.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605574E-03 :DEN : DENSITY INTEGRALS = -5375.739705 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577379 -3.1577379 -3.1577379 -3.1537391 -3.1436146 :EIG00006: -3.1436146 -3.1436146 -3.1399343 -3.1399343 -3.1385755 :EIG00011: -3.1385755 -3.1385755 -0.1816644 0.2045375 0.2045375 :EIG00016: 0.2045375 0.4032986 0.4032986 0.4032986 0.5103637 :EIG00021: 0.5103637 0.5103637 0.5382284 0.5577925 0.5577925 :EIG00026: 0.5744441 0.5744441 0.5744441 0.6180667 0.6180667 :EIG00031: 0.6180667 0.7222747 0.7222747 0.7222747 0.7326181 :EIG00036: 0.7326181 0.7869058 0.7869058 0.7869058 0.9742402 :EIG00041: 0.9742402 0.9742402 1.0157842 1.0157842 1.0603798 :EIG00046: 1.0603798 1.0603798 1.1732147 1.2533565 1.2533565 :EIG00051: 1.2533565 1.3936050 1.3936050 1.3936050 1.4905867 :EIG00056: 1.5382379 1.5426973 1.5426973 1.5426973 1.8746485 :EIG00061: 1.8746485 2.0495221 2.0495221 2.0495221 2.1079399 :EIG00066: 2.1494389 2.1494389 2.2017487 2.2017487 2.2017487 :EIG00071: 2.3173568 2.3173568 2.3173568 2.4747596 2.4747596 :EIG00076: 2.4747596 2.5105049 2.5105049 2.5434783 2.5434783 :EIG00081: 2.5434783 2.7228431 2.7228431 2.7228431 2.7762272 :EIG00086: 2.8888082 2.8888082 2.8888082 2.9034460 2.9310814 :EIG00091: 2.9310814 2.9310814 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569741 0.600037 2.00000000 :BAN00027: 27 0.572325 0.625376 2.00000000 :BAN00028: 28 0.573223 0.626353 2.00000000 :BAN00029: 29 0.601389 0.684094 2.00000000 :BAN00030: 30 0.614200 0.685081 2.00000000 :BAN00031: 31 0.618067 0.689917 2.00000000 :BAN00032: 32 0.654713 0.722275 2.00000000 :BAN00033: 33 0.671664 0.722275 2.00000000 :BAN00034: 34 0.672238 0.731182 2.00000000 :BAN00035: 35 0.693491 0.738228 2.00000000 :BAN00036: 36 0.693759 0.741055 2.00000000 :BAN00037: 37 0.748557 0.787425 0.00000000 :BAN00038: 38 0.753597 0.788861 0.00000000 :BAN00039: 39 0.778010 0.883896 0.00000000 :BAN00040: 40 0.778556 0.974240 0.00000000 :BAN00041: 41 0.899781 1.152126 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74106 :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 = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1741 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1673 0.0000 0.0000 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 -3.1461 0.0001 -3.1442 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: 0.3465 0.2249 0.4658 0.3724 6.1740 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.535268 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2186 0.9162 0.4314 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255327 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284461423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0060570302 = 26.248600003 sum_i Sigma_oo(i)*n(i)/2= 81.4915442711 *n/2= 81.6019725449 :EORB -1.05717975482 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.728 0.000 0.000 -99.728 :1S 001: 1S -513.045189342 Ry :2S 001: 2S -58.977415601 Ry :2PP001: 2P* -50.678973042 Ry :2P 001: 2P -49.761602811 Ry :3S 001: 3S -5.638951428 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.494 0.000 0.000 175.494 :1S 002: 1S -130.050303688 Ry :2S 002: 2S -9.058063144 Ry :2PP002: 2P* -5.859123400 Ry :2P 002: 2P -5.811633705 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245381 0.000000 14883.074496 14889.319877 :RTO002: 2 7.327720 0.000000 1886.295230 1893.622949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001324 :DIS : CHARGE DISTANCE ( 0.0002678 for atom 1 spin 1) 0.0002001 :BIG check (qbig,qrms,qtot) 0.893D-04 0.149D-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 6.62498 DISTAN 0.0000431 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000400 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0388 Expected 0.1443 Next 0.0175 All 1.0075 :INFO : Bounds 0.411D-01 0.200D+00 0.572D+01 0.411D-01 :DIRM : MEMORY 6/8 RESCALE 3.814 RED 1.039 PRED 0.144 NEXT 0.017 :INFO : DMIXM and Projections 0.411D-01 0.175D-01 :DIRP : |BROYD|= 0.973D-04 |PRATT|= 0.296D-04 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.137D-03 ANGLE= 89.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.916 0.000 0.000 11.916 partial forces :FOR002: 2.ATOM 7.508 0.000 0.000 -7.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.880 6.880 6.880 partial forces :FCA002: 2.ATOM -4.335 -4.335 -4.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.879705441 6.879705441 6.879705441 partial forces :FGL002: 2.ATOM -4.334745590 -4.334745590 -4.334745590 partial forces ------- FeSi.scf0 -------- --------- :ITE492:492. 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 = 0.64192E+00 :EFG001: EFG = 2.71282 *10**21 V / m**2 V20 TOT/SRF= 2.34937 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35641 0.00000 0.00000 -1.35641 0.00000 0.00000 0.00000 -1.35641 0.00000 0.00000 -1.35641 0.00000 0.00000 0.00000 2.71282 0.00000 0.00000 2.71282 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 = 0.38454E+00 :EFG002: EFG = -3.09516 *10**21 V / m**2 V20 TOT/SRF= -2.68049 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54758 0.00000 0.00000 1.54758 0.00000 0.00000 0.00000 1.54758 0.00000 0.00000 1.54758 0.00000 0.00000 0.00000 -3.09516 0.00000 0.00000 -3.09516 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 111.659 0.000 0.000 111.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.964 0.000 0.000 -182.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605869E-03 :DEN : DENSITY INTEGRALS = -5375.739570 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577366 -3.1577366 -3.1577366 -3.1537378 -3.1436221 :EIG00006: -3.1436221 -3.1436221 -3.1399418 -3.1399418 -3.1385830 :EIG00011: -3.1385830 -3.1385830 -0.1816631 0.2045387 0.2045387 :EIG00016: 0.2045387 0.4032978 0.4032978 0.4032978 0.5103642 :EIG00021: 0.5103642 0.5103642 0.5382276 0.5577916 0.5577916 :EIG00026: 0.5744393 0.5744393 0.5744393 0.6180630 0.6180630 :EIG00031: 0.6180630 0.7222711 0.7222711 0.7222711 0.7326108 :EIG00036: 0.7326108 0.7869045 0.7869045 0.7869045 0.9742415 :EIG00041: 0.9742415 0.9742415 1.0157836 1.0157836 1.0603770 :EIG00046: 1.0603770 1.0603770 1.1732140 1.2533548 1.2533548 :EIG00051: 1.2533548 1.3936061 1.3936061 1.3936061 1.4905882 :EIG00056: 1.5382376 1.5426977 1.5426977 1.5426977 1.8746489 :EIG00061: 1.8746489 2.0495236 2.0495236 2.0495236 2.1079415 :EIG00066: 2.1494406 2.1494406 2.2017506 2.2017506 2.2017506 :EIG00071: 2.3173568 2.3173568 2.3173568 2.4747592 2.4747592 :EIG00076: 2.4747592 2.5105065 2.5105065 2.5434778 2.5434778 :EIG00081: 2.5434778 2.7228427 2.7228427 2.7228427 2.7762267 :EIG00086: 2.8888079 2.8888079 2.8888079 2.9034472 2.9310827 :EIG00091: 2.9310827 2.9310827 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569737 0.600034 2.00000000 :BAN00027: 27 0.572322 0.625373 2.00000000 :BAN00028: 28 0.573219 0.626351 2.00000000 :BAN00029: 29 0.601386 0.684088 2.00000000 :BAN00030: 30 0.614198 0.685074 2.00000000 :BAN00031: 31 0.618063 0.689912 2.00000000 :BAN00032: 32 0.654711 0.722271 2.00000000 :BAN00033: 33 0.671661 0.722271 2.00000000 :BAN00034: 34 0.672235 0.731175 2.00000000 :BAN00035: 35 0.693489 0.738223 2.00000000 :BAN00036: 36 0.693756 0.741052 2.00000000 :BAN00037: 37 0.748554 0.787423 0.00000000 :BAN00038: 38 0.753595 0.788859 0.00000000 :BAN00039: 39 0.778007 0.883895 0.00000000 :BAN00040: 40 0.778553 0.974242 0.00000000 :BAN00041: 41 0.899779 1.152128 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1741 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1673 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2249 0.4658 0.3724 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.537034 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840595 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2186 0.9162 0.4314 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255399 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284663223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0060570302 = 26.248600003 sum_i Sigma_oo(i)*n(i)/2= 81.4915442711 *n/2= 81.6019725449 :EORB -1.05717975482 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.727 0.000 0.000 -99.727 :1S 001: 1S -513.045191929 Ry :2S 001: 2S -58.977419512 Ry :2PP001: 2P* -50.678976776 Ry :2P 001: 2P -49.761606560 Ry :3S 001: 3S -5.638956121 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.469 0.000 0.000 175.469 :1S 002: 1S -130.050296035 Ry :2S 002: 2S -9.058057798 Ry :2PP002: 2P* -5.859117879 Ry :2P 002: 2P -5.811628193 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245386 0.000000 14883.074453 14889.319839 :RTO002: 2 7.327681 0.000000 1886.295209 1893.622890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001159 :DIS : CHARGE DISTANCE ( 0.0002412 for atom 1 spin 1) 0.0001785 :BIG check (qbig,qrms,qtot) 0.804D-04 0.134D-03 0.179D-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 6.62493 DISTAN 0.0000371 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000373 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.8967 Expected 0.0175 Next 0.0187 All 0.9286 :INFO : Bounds 0.443D-01 0.200D+00 0.534D+01 0.443D-01 :DIRM : MEMORY 7/8 RESCALE 3.868 RED 0.897 PRED 0.017 NEXT 0.019 :INFO : DMIXM and Projections 0.443D-01 0.187D-01 :DIRP : |BROYD|= 0.283D-05 |PRATT|= 0.278D-04 ANGLE= 116.4 DEGREES :DIRB : |BROYD|= 0.122D-04 |PRATT|= 0.137D-03 ANGLE= 134.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.932 0.000 0.000 11.932 partial forces :FOR002: 2.ATOM 7.495 0.000 0.000 -7.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.889 6.889 6.889 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.888943044 6.888943044 6.888943044 partial forces :FGL002: 2.ATOM -4.327240037 -4.327240037 -4.327240037 partial forces ------- FeSi.scf0 -------- --------- :ITE493:493. 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 = 0.64192E+00 :EFG001: EFG = 2.71295 *10**21 V / m**2 V20 TOT/SRF= 2.34948 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35647 0.00000 0.00000 -1.35647 0.00000 0.00000 0.00000 -1.35647 0.00000 0.00000 -1.35647 0.00000 0.00000 0.00000 2.71295 0.00000 0.00000 2.71295 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 = 0.38454E+00 :EFG002: EFG = -3.09517 *10**21 V / m**2 V20 TOT/SRF= -2.68049 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54758 0.00000 0.00000 1.54758 0.00000 0.00000 0.00000 1.54758 0.00000 0.00000 1.54758 0.00000 0.00000 0.00000 -3.09517 0.00000 0.00000 -3.09517 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 111.659 0.000 0.000 111.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.963 0.000 0.000 -182.963 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605886E-03 :DEN : DENSITY INTEGRALS = -5375.739603 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577366 -3.1577366 -3.1577366 -3.1537378 -3.1436216 :EIG00006: -3.1436216 -3.1436216 -3.1399413 -3.1399413 -3.1385824 :EIG00011: -3.1385824 -3.1385824 -0.1816632 0.2045387 0.2045387 :EIG00016: 0.2045387 0.4032978 0.4032978 0.4032978 0.5103642 :EIG00021: 0.5103642 0.5103642 0.5382277 0.5577917 0.5577917 :EIG00026: 0.5744396 0.5744396 0.5744396 0.6180632 0.6180632 :EIG00031: 0.6180632 0.7222714 0.7222714 0.7222714 0.7326113 :EIG00036: 0.7326113 0.7869047 0.7869047 0.7869047 0.9742415 :EIG00041: 0.9742415 0.9742415 1.0157837 1.0157837 1.0603772 :EIG00046: 1.0603772 1.0603772 1.1732141 1.2533548 1.2533548 :EIG00051: 1.2533548 1.3936061 1.3936061 1.3936061 1.4905882 :EIG00056: 1.5382376 1.5426977 1.5426977 1.5426977 1.8746489 :EIG00061: 1.8746489 2.0495236 2.0495236 2.0495236 2.1079415 :EIG00066: 2.1494406 2.1494406 2.2017506 2.2017506 2.2017506 :EIG00071: 2.3173567 2.3173567 2.3173567 2.4747592 2.4747592 :EIG00076: 2.4747592 2.5105064 2.5105064 2.5434778 2.5434778 :EIG00081: 2.5434778 2.7228427 2.7228427 2.7228427 2.7762267 :EIG00086: 2.8888080 2.8888080 2.8888080 2.9034472 2.9310827 :EIG00091: 2.9310827 2.9310827 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569737 0.600034 2.00000000 :BAN00027: 27 0.572322 0.625373 2.00000000 :BAN00028: 28 0.573220 0.626351 2.00000000 :BAN00029: 29 0.601386 0.684088 2.00000000 :BAN00030: 30 0.614198 0.685075 2.00000000 :BAN00031: 31 0.618063 0.689912 2.00000000 :BAN00032: 32 0.654711 0.722271 2.00000000 :BAN00033: 33 0.671661 0.722271 2.00000000 :BAN00034: 34 0.672235 0.731176 2.00000000 :BAN00035: 35 0.693489 0.738223 2.00000000 :BAN00036: 36 0.693756 0.741053 2.00000000 :BAN00037: 37 0.748554 0.787424 0.00000000 :BAN00038: 38 0.753595 0.788860 0.00000000 :BAN00039: 39 0.778007 0.883895 0.00000000 :BAN00040: 40 0.778553 0.974242 0.00000000 :BAN00041: 41 0.899779 1.152128 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1741 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1673 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2249 0.4658 0.3724 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.536931 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840595 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2186 0.9162 0.4314 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255396 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284647781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0060570302 = 26.248600003 sum_i Sigma_oo(i)*n(i)/2= 81.4915442711 *n/2= 81.6019725449 :EORB -1.05717975482 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.727 0.000 0.000 -99.727 :1S 001: 1S -513.045191334 Ry :2S 001: 2S -58.977418956 Ry :2PP001: 2P* -50.678976213 Ry :2P 001: 2P -49.761605998 Ry :3S 001: 3S -5.638955754 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.468 0.000 0.000 175.468 :1S 002: 1S -130.050296221 Ry :2S 002: 2S -9.058057970 Ry :2PP002: 2P* -5.859118051 Ry :2P 002: 2P -5.811628365 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245386 0.000000 14883.074447 14889.319833 :RTO002: 2 7.327683 0.000000 1886.295209 1893.622892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001168 :DIS : CHARGE DISTANCE ( 0.0002431 for atom 1 spin 1) 0.0001799 :BIG check (qbig,qrms,qtot) 0.810D-04 0.135D-03 0.180D-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 6.62493 DISTAN 0.0000373 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000376 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0072 Expected 0.0187 Next 0.0191 All 1.0083 :INFO : Bounds 0.439D-01 0.200D+00 0.524D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 1.007 PRED 0.019 NEXT 0.019 :INFO : DMIXM and Projections 0.439D-01 0.191D-01 :DIRP : |BROYD|= 0.332D-05 |PRATT|= 0.280D-04 ANGLE= 126.2 DEGREES :DIRB : |BROYD|= 0.143D-04 |PRATT|= 0.137D-03 ANGLE= 133.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.932 0.000 0.000 11.932 partial forces :FOR002: 2.ATOM 7.495 0.000 0.000 -7.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.889 6.889 6.889 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.888943044 6.888943044 6.888943044 partial forces :FGL002: 2.ATOM -4.327240037 -4.327240037 -4.327240037 partial forces ------- FeSi.scf0 -------- --------- :ITE494:494. 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 = 0.64192E+00 :EFG001: EFG = 2.71307 *10**21 V / m**2 V20 TOT/SRF= 2.34959 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35653 0.00000 0.00000 -1.35653 0.00000 0.00000 0.00000 -1.35653 0.00000 0.00000 -1.35653 0.00000 0.00000 0.00000 2.71307 0.00000 0.00000 2.71307 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 = 0.38454E+00 :EFG002: EFG = -3.09517 *10**21 V / m**2 V20 TOT/SRF= -2.68050 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54759 0.00000 0.00000 1.54759 0.00000 0.00000 0.00000 1.54759 0.00000 0.00000 1.54759 0.00000 0.00000 0.00000 -3.09517 0.00000 0.00000 -3.09517 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 111.660 0.000 0.000 111.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.962 0.000 0.000 -182.962 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888837E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605895E-03 :DEN : DENSITY INTEGRALS = -5375.739630 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577366 -3.1577366 -3.1577366 -3.1537377 -3.1436211 :EIG00006: -3.1436211 -3.1436211 -3.1399408 -3.1399408 -3.1385819 :EIG00011: -3.1385819 -3.1385819 -0.1816632 0.2045386 0.2045386 :EIG00016: 0.2045386 0.4032978 0.4032978 0.4032978 0.5103642 :EIG00021: 0.5103642 0.5103642 0.5382277 0.5577918 0.5577918 :EIG00026: 0.5744399 0.5744399 0.5744399 0.6180635 0.6180635 :EIG00031: 0.6180635 0.7222716 0.7222716 0.7222716 0.7326117 :EIG00036: 0.7326117 0.7869049 0.7869049 0.7869049 0.9742415 :EIG00041: 0.9742415 0.9742415 1.0157838 1.0157838 1.0603773 :EIG00046: 1.0603773 1.0603773 1.1732140 1.2533549 1.2533549 :EIG00051: 1.2533549 1.3936060 1.3936060 1.3936060 1.4905881 :EIG00056: 1.5382376 1.5426977 1.5426977 1.5426977 1.8746489 :EIG00061: 1.8746489 2.0495235 2.0495235 2.0495235 2.1079414 :EIG00066: 2.1494405 2.1494405 2.2017505 2.2017505 2.2017505 :EIG00071: 2.3173567 2.3173567 2.3173567 2.4747592 2.4747592 :EIG00076: 2.4747592 2.5105064 2.5105064 2.5434778 2.5434778 :EIG00081: 2.5434778 2.7228427 2.7228427 2.7228427 2.7762266 :EIG00086: 2.8888080 2.8888080 2.8888080 2.9034472 2.9310827 :EIG00091: 2.9310827 2.9310827 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569738 0.600034 2.00000000 :BAN00027: 27 0.572322 0.625374 2.00000000 :BAN00028: 28 0.573220 0.626351 2.00000000 :BAN00029: 29 0.601386 0.684089 2.00000000 :BAN00030: 30 0.614198 0.685075 2.00000000 :BAN00031: 31 0.618063 0.689912 2.00000000 :BAN00032: 32 0.654711 0.722272 2.00000000 :BAN00033: 33 0.671661 0.722272 2.00000000 :BAN00034: 34 0.672235 0.731176 2.00000000 :BAN00035: 35 0.693490 0.738224 2.00000000 :BAN00036: 36 0.693757 0.741053 2.00000000 :BAN00037: 37 0.748554 0.787424 0.00000000 :BAN00038: 38 0.753595 0.788860 0.00000000 :BAN00039: 39 0.778007 0.883895 0.00000000 :BAN00040: 40 0.778553 0.974242 0.00000000 :BAN00041: 41 0.899779 1.152128 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1741 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1673 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2249 0.4658 0.3724 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.536831 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2186 0.9162 0.4314 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255394 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000002 :SUM : SUM OF EIGENVALUES = -51.284632059 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0060570302 = 26.248600003 sum_i Sigma_oo(i)*n(i)/2= 81.4915442711 *n/2= 81.6019725449 :EORB -1.05717975482 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.728 0.000 0.000 -99.728 :1S 001: 1S -513.045190937 Ry :2S 001: 2S -58.977418513 Ry :2PP001: 2P* -50.678975773 Ry :2P 001: 2P -49.761605558 Ry :3S 001: 3S -5.638955393 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.467 0.000 0.000 175.467 :1S 002: 1S -130.050296386 Ry :2S 002: 2S -9.058058160 Ry :2PP002: 2P* -5.859118239 Ry :2P 002: 2P -5.811628553 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245386 0.000000 14883.074433 14889.319820 :RTO002: 2 7.327685 0.000000 1886.295212 1893.622896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001178 :DIS : CHARGE DISTANCE ( 0.0002449 for atom 1 spin 1) 0.0001814 :BIG check (qbig,qrms,qtot) 0.816D-04 0.136D-03 0.181D-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 6.62493 DISTAN 0.0000376 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000379 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0075 Expected 0.0191 Next 0.0152 All 1.0081 :INFO : Bounds 0.435D-01 0.200D+00 0.657D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.960 RED 1.008 PRED 0.019 NEXT 0.015 :INFO : DMIXM and Projections 0.435D-01 0.152D-01 :DIRP : |BROYD|= 0.375D-04 |PRATT|= 0.284D-04 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.137D-03 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717295 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.932 0.000 0.000 11.932 partial forces :FOR002: 2.ATOM 7.495 0.000 0.000 -7.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.889 6.889 6.889 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.888943044 6.888943044 6.888943044 partial forces :FGL002: 2.ATOM -4.327240037 -4.327240037 -4.327240037 partial forces ------- FeSi.scf0 -------- --------- :ITE495:495. 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 = 0.64192E+00 :EFG001: EFG = 2.71201 *10**21 V / m**2 V20 TOT/SRF= 2.34867 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35600 0.00000 0.00000 -1.35600 0.00000 0.00000 0.00000 -1.35600 0.00000 0.00000 -1.35600 0.00000 0.00000 0.00000 2.71201 0.00000 0.00000 2.71201 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 = 0.38454E+00 :EFG002: EFG = -3.09514 *10**21 V / m**2 V20 TOT/SRF= -2.68047 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 -3.09514 0.00000 0.00000 -3.09514 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 111.644 0.000 0.000 111.644 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.971 0.000 0.000 -182.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605908E-03 :DEN : DENSITY INTEGRALS = -5375.739407 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577374 -3.1577374 -3.1577374 -3.1537385 -3.1436257 :EIG00006: -3.1436257 -3.1436257 -3.1399454 -3.1399454 -3.1385866 :EIG00011: -3.1385866 -3.1385866 -0.1816624 0.2045393 0.2045393 :EIG00016: 0.2045393 0.4032980 0.4032980 0.4032980 0.5103639 :EIG00021: 0.5103639 0.5103639 0.5382272 0.5577909 0.5577909 :EIG00026: 0.5744375 0.5744375 0.5744375 0.6180614 0.6180614 :EIG00031: 0.6180614 0.7222694 0.7222694 0.7222694 0.7326077 :EIG00036: 0.7326077 0.7869030 0.7869030 0.7869030 0.9742415 :EIG00041: 0.9742415 0.9742415 1.0157830 1.0157830 1.0603758 :EIG00046: 1.0603758 1.0603758 1.1732143 1.2533547 1.2533547 :EIG00051: 1.2533547 1.3936067 1.3936067 1.3936067 1.4905891 :EIG00056: 1.5382380 1.5426979 1.5426979 1.5426979 1.8746494 :EIG00061: 1.8746494 2.0495242 2.0495242 2.0495242 2.1079421 :EIG00066: 2.1494414 2.1494414 2.2017515 2.2017515 2.2017515 :EIG00071: 2.3173573 2.3173573 2.3173573 2.4747597 2.4747597 :EIG00076: 2.4747597 2.5105073 2.5105073 2.5434781 2.5434781 :EIG00081: 2.5434781 2.7228430 2.7228430 2.7228430 2.7762273 :EIG00086: 2.8888080 2.8888080 2.8888080 2.9034478 2.9310832 :EIG00091: 2.9310832 2.9310832 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569736 0.600032 2.00000000 :BAN00027: 27 0.572321 0.625372 2.00000000 :BAN00028: 28 0.573218 0.626349 2.00000000 :BAN00029: 29 0.601384 0.684085 2.00000000 :BAN00030: 30 0.614197 0.685072 2.00000000 :BAN00031: 31 0.618061 0.689909 2.00000000 :BAN00032: 32 0.654709 0.722269 2.00000000 :BAN00033: 33 0.671659 0.722269 2.00000000 :BAN00034: 34 0.672233 0.731172 2.00000000 :BAN00035: 35 0.693488 0.738221 2.00000000 :BAN00036: 36 0.693754 0.741051 2.00000000 :BAN00037: 37 0.748552 0.787422 0.00000000 :BAN00038: 38 0.753593 0.788858 0.00000000 :BAN00039: 39 0.778005 0.883893 0.00000000 :BAN00040: 40 0.778551 0.974242 0.00000000 :BAN00041: 41 0.899777 1.152129 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1742 0.0240 2.1531 4.2911 0.0000 1.4192 2.5878 2.1673 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2249 0.4658 0.3724 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.537624 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2186 0.9162 0.4314 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255412 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284768711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0060570302 = 26.248600003 sum_i Sigma_oo(i)*n(i)/2= 81.4915442711 *n/2= 81.6019725449 :EORB -1.05717975482 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.717 0.000 0.000 -99.717 :1S 001: 1S -513.045193698 Ry :2S 001: 2S -58.977422237 Ry :2PP001: 2P* -50.678979385 Ry :2P 001: 2P -49.761609179 Ry :3S 001: 3S -5.638958897 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.477 0.000 0.000 175.477 :1S 002: 1S -130.050294860 Ry :2S 002: 2S -9.058056236 Ry :2PP002: 2P* -5.859116346 Ry :2P 002: 2P -5.811626659 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245384 0.000000 14883.074599 14889.319983 :RTO002: 2 7.327663 0.000000 1886.295179 1893.622842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6668892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9909627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001080 :DIS : CHARGE DISTANCE ( 0.0002231 for atom 1 spin 1) 0.0001656 :BIG check (qbig,qrms,qtot) 0.744D-04 0.124D-03 0.166D-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 6.62497 DISTAN 0.0000348 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000346 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9197 Expected 0.0152 Next 0.0199 All 0.9153 :INFO : Bounds 0.476D-01 0.200D+00 0.502D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.008 RED 0.920 PRED 0.015 NEXT 0.020 :INFO : DMIXM and Projections 0.476D-01 0.199D-01 :DIRP : |BROYD|= 0.546D-05 |PRATT|= 0.290D-04 ANGLE= 124.2 DEGREES :DIRB : |BROYD|= 0.117D-04 |PRATT|= 0.137D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717302 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.927 0.000 0.000 11.927 partial forces :FOR002: 2.ATOM 7.494 0.000 0.000 -7.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.886 6.886 6.886 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.886056293 6.886056293 6.886056293 partial forces :FGL002: 2.ATOM -4.326662686 -4.326662686 -4.326662686 partial forces ------- FeSi.scf0 -------- --------- :ITE496:496. 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 = 0.64192E+00 :EFG001: EFG = 2.71221 *10**21 V / m**2 V20 TOT/SRF= 2.34884 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35611 0.00000 0.00000 -1.35611 0.00000 0.00000 0.00000 -1.35611 0.00000 0.00000 -1.35611 0.00000 0.00000 0.00000 2.71221 0.00000 0.00000 2.71221 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 = 0.38454E+00 :EFG002: EFG = -3.09514 *10**21 V / m**2 V20 TOT/SRF= -2.68047 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 -3.09514 0.00000 0.00000 -3.09514 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 111.645 0.000 0.000 111.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.973 0.000 0.000 -182.973 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888816E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605896E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605896E-03 :DEN : DENSITY INTEGRALS = -5375.739381 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577378 -3.1577378 -3.1577378 -3.1537389 -3.1436254 :EIG00006: -3.1436254 -3.1436254 -3.1399451 -3.1399451 -3.1385863 :EIG00011: -3.1385863 -3.1385863 -0.1816625 0.2045392 0.2045392 :EIG00016: 0.2045392 0.4032979 0.4032979 0.4032979 0.5103638 :EIG00021: 0.5103638 0.5103638 0.5382271 0.5577908 0.5577908 :EIG00026: 0.5744376 0.5744376 0.5744376 0.6180615 0.6180615 :EIG00031: 0.6180615 0.7222694 0.7222694 0.7222694 0.7326080 :EIG00036: 0.7326080 0.7869029 0.7869029 0.7869029 0.9742413 :EIG00041: 0.9742413 0.9742413 1.0157829 1.0157829 1.0603759 :EIG00046: 1.0603759 1.0603759 1.1732142 1.2533547 1.2533547 :EIG00051: 1.2533547 1.3936066 1.3936066 1.3936066 1.4905888 :EIG00056: 1.5382380 1.5426978 1.5426978 1.5426978 1.8746493 :EIG00061: 1.8746493 2.0495240 2.0495240 2.0495240 2.1079420 :EIG00066: 2.1494412 2.1494412 2.2017514 2.2017514 2.2017514 :EIG00071: 2.3173572 2.3173572 2.3173572 2.4747596 2.4747596 :EIG00076: 2.4747596 2.5105072 2.5105072 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228429 2.7228429 2.7228429 2.7762273 :EIG00086: 2.8888079 2.8888079 2.8888079 2.9034477 2.9310830 :EIG00091: 2.9310830 2.9310830 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569736 0.600032 2.00000000 :BAN00027: 27 0.572321 0.625372 2.00000000 :BAN00028: 28 0.573218 0.626349 2.00000000 :BAN00029: 29 0.601384 0.684086 2.00000000 :BAN00030: 30 0.614197 0.685072 2.00000000 :BAN00031: 31 0.618062 0.689910 2.00000000 :BAN00032: 32 0.654709 0.722269 2.00000000 :BAN00033: 33 0.671659 0.722269 2.00000000 :BAN00034: 34 0.672233 0.731172 2.00000000 :BAN00035: 35 0.693488 0.738221 2.00000000 :BAN00036: 36 0.693754 0.741051 2.00000000 :BAN00037: 37 0.748552 0.787422 0.00000000 :BAN00038: 38 0.753593 0.788858 0.00000000 :BAN00039: 39 0.778005 0.883893 0.00000000 :BAN00040: 40 0.778551 0.974241 0.00000000 :BAN00041: 41 0.899777 1.152129 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1740 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1672 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1740 0.6288 0.0240 0.5282 :VZZ001: EFG INSIDE SPHERE 1 = 2.538549 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9168 0.1575 0.0137 0.3399 0.5769 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4314 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.254602 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.283382891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0098017738 = 26.2492380661 sum_i Sigma_oo(i)*n(i)/2= 81.4955317907 *n/2= 81.6092205329 :EORB -1.05820968977 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.718 0.000 0.000 -99.718 :1S 001: 1S -513.045194212 Ry :2S 001: 2S -58.977422518 Ry :2PP001: 2P* -50.678979700 Ry :2P 001: 2P -49.761609491 Ry :3S 001: 3S -5.638958847 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.477 0.000 0.000 175.477 :1S 002: 1S -130.050295224 Ry :2S 002: 2S -9.058056562 Ry :2PP002: 2P* -5.859116674 Ry :2P 002: 2P -5.811626987 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245749 0.000000 14883.074585 14889.320334 :RTO002: 2 7.328167 0.000000 1886.295185 1893.623351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6668820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001861 :DIS : CHARGE DISTANCE ( 0.0002479 for atom 1 spin 1) 0.0002170 :BIG check (qbig,qrms,qtot) 0.826D-04 0.155D-03 0.217D-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 6.62497 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000376 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.6314 Expected 0.0199 Next 0.0186 All 1.1426 :INFO : Bounds 0.416D-01 0.200D+00 0.538D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 3.904 RED 1.631 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.416D-01 0.186D-01 :DIRP : |BROYD|= 0.882D-05 |PRATT|= 0.503D-04 ANGLE= 84.5 DEGREES :DIRB : |BROYD|= 0.135D-04 |PRATT|= 0.137D-03 ANGLE= 99.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912108 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.716947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.927 0.000 0.000 11.927 partial forces :FOR002: 2.ATOM 7.496 0.000 0.000 -7.496 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.886 6.886 6.886 partial forces :FCA002: 2.ATOM -4.328 -4.328 -4.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.886056293 6.886056293 6.886056293 partial forces :FGL002: 2.ATOM -4.327817387 -4.327817387 -4.327817387 partial forces ------- FeSi.scf0 -------- --------- :ITE497:497. 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 = 0.64192E+00 :EFG001: EFG = 2.71222 *10**21 V / m**2 V20 TOT/SRF= 2.34886 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35611 0.00000 0.00000 -1.35611 0.00000 0.00000 0.00000 -1.35611 0.00000 0.00000 -1.35611 0.00000 0.00000 0.00000 2.71222 0.00000 0.00000 2.71222 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 = 0.38454E+00 :EFG002: EFG = -3.09514 *10**21 V / m**2 V20 TOT/SRF= -2.68047 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 -3.09514 0.00000 0.00000 -3.09514 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 111.648 0.000 0.000 111.648 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.972 0.000 0.000 -182.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605853E-03 :DEN : DENSITY INTEGRALS = -5375.739361 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577377 -3.1577377 -3.1577377 -3.1537388 -3.1436254 :EIG00006: -3.1436254 -3.1436254 -3.1399451 -3.1399451 -3.1385863 :EIG00011: -3.1385863 -3.1385863 -0.1816627 0.2045391 0.2045391 :EIG00016: 0.2045391 0.4032978 0.4032978 0.4032978 0.5103637 :EIG00021: 0.5103637 0.5103637 0.5382271 0.5577908 0.5577908 :EIG00026: 0.5744376 0.5744376 0.5744376 0.6180615 0.6180615 :EIG00031: 0.6180615 0.7222694 0.7222694 0.7222694 0.7326080 :EIG00036: 0.7326080 0.7869030 0.7869030 0.7869030 0.9742413 :EIG00041: 0.9742413 0.9742413 1.0157828 1.0157828 1.0603758 :EIG00046: 1.0603758 1.0603758 1.1732141 1.2533546 1.2533546 :EIG00051: 1.2533546 1.3936065 1.3936065 1.3936065 1.4905887 :EIG00056: 1.5382379 1.5426977 1.5426977 1.5426977 1.8746492 :EIG00061: 1.8746492 2.0495239 2.0495239 2.0495239 2.1079419 :EIG00066: 2.1494411 2.1494411 2.2017512 2.2017512 2.2017512 :EIG00071: 2.3173571 2.3173571 2.3173571 2.4747595 2.4747595 :EIG00076: 2.4747595 2.5105070 2.5105070 2.5434779 2.5434779 :EIG00081: 2.5434779 2.7228428 2.7228428 2.7228428 2.7762272 :EIG00086: 2.8888078 2.8888078 2.8888078 2.9034476 2.9310829 :EIG00091: 2.9310829 2.9310829 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569736 0.600032 2.00000000 :BAN00027: 27 0.572321 0.625372 2.00000000 :BAN00028: 28 0.573218 0.626349 2.00000000 :BAN00029: 29 0.601384 0.684085 2.00000000 :BAN00030: 30 0.614197 0.685072 2.00000000 :BAN00031: 31 0.618061 0.689910 2.00000000 :BAN00032: 32 0.654709 0.722269 2.00000000 :BAN00033: 33 0.671659 0.722269 2.00000000 :BAN00034: 34 0.672233 0.731172 2.00000000 :BAN00035: 35 0.693488 0.738221 2.00000000 :BAN00036: 36 0.693754 0.741051 2.00000000 :BAN00037: 37 0.748552 0.787422 0.00000000 :BAN00038: 38 0.753593 0.788858 0.00000000 :BAN00039: 39 0.778005 0.883893 0.00000000 :BAN00040: 40 0.778551 0.974241 0.00000000 :BAN00041: 41 0.899777 1.152128 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1740 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1672 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1740 0.6288 0.0240 0.5282 :VZZ001: EFG INSIDE SPHERE 1 = 2.538572 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9168 0.1575 0.0137 0.3399 0.5769 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4314 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.254604 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999990 :SUM : SUM OF EIGENVALUES = -51.283391056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0098017738 = 26.2492380661 sum_i Sigma_oo(i)*n(i)/2= 81.4955317907 *n/2= 81.6092205329 :EORB -1.05820968977 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.720 0.000 0.000 -99.720 :1S 001: 1S -513.045194832 Ry :2S 001: 2S -58.977422822 Ry :2PP001: 2P* -50.678980047 Ry :2P 001: 2P -49.761609835 Ry :3S 001: 3S -5.638958794 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.477 0.000 0.000 175.477 :1S 002: 1S -130.050295214 Ry :2S 002: 2S -9.058056665 Ry :2PP002: 2P* -5.859116770 Ry :2P 002: 2P -5.811627083 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245749 0.000000 14883.074557 14889.320306 :RTO002: 2 7.328168 0.000000 1886.295191 1893.623359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6668828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912108 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001864 :DIS : CHARGE DISTANCE ( 0.0002508 for atom 1 spin 1) 0.0002186 :BIG check (qbig,qrms,qtot) 0.836D-04 0.156D-03 0.219D-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 6.62496 DISTAN 0.0000709 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000379 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0042 Expected 0.0186 Next 0.0169 All 1.0061 :INFO : Bounds 0.414D-01 0.200D+00 0.593D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.825 RED 1.004 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.414D-01 0.169D-01 :DIRP : |BROYD|= 0.425D-05 |PRATT|= 0.491D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.122D-04 |PRATT|= 0.137D-03 ANGLE= 127.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6889273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.716954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.928 0.000 0.000 11.928 partial forces :FOR002: 2.ATOM 7.495 0.000 0.000 -7.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.887 6.887 6.887 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.886633643 6.886633643 6.886633643 partial forces :FGL002: 2.ATOM -4.327240037 -4.327240037 -4.327240037 partial forces ------- FeSi.scf0 -------- --------- :ITE498:498. 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 = 0.64192E+00 :EFG001: EFG = 2.71230 *10**21 V / m**2 V20 TOT/SRF= 2.34892 0.10809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35615 0.00000 0.00000 -1.35615 0.00000 0.00000 0.00000 -1.35615 0.00000 0.00000 -1.35615 0.00000 0.00000 0.00000 2.71230 0.00000 0.00000 2.71230 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 = 0.38454E+00 :EFG002: EFG = -3.09515 *10**21 V / m**2 V20 TOT/SRF= -2.68047 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 1.54757 0.00000 0.00000 1.54757 0.00000 0.00000 0.00000 -3.09515 0.00000 0.00000 -3.09515 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 111.648 0.000 0.000 111.648 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.972 0.000 0.000 -182.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888819E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605881E-03 :DEN : DENSITY INTEGRALS = -5375.739411 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82474 v5,v5c,v5x 0.14044 0.96519 -0.82474 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577375 -3.1577375 -3.1577375 -3.1537386 -3.1436249 :EIG00006: -3.1436249 -3.1436249 -3.1399446 -3.1399446 -3.1385857 :EIG00011: -3.1385857 -3.1385857 -0.1816627 0.2045391 0.2045391 :EIG00016: 0.2045391 0.4032979 0.4032979 0.4032979 0.5103638 :EIG00021: 0.5103638 0.5103638 0.5382272 0.5577909 0.5577909 :EIG00026: 0.5744379 0.5744379 0.5744379 0.6180618 0.6180618 :EIG00031: 0.6180618 0.7222697 0.7222697 0.7222697 0.7326085 :EIG00036: 0.7326085 0.7869032 0.7869032 0.7869032 0.9742414 :EIG00041: 0.9742414 0.9742414 1.0157830 1.0157830 1.0603761 :EIG00046: 1.0603761 1.0603761 1.1732142 1.2533547 1.2533547 :EIG00051: 1.2533547 1.3936065 1.3936065 1.3936065 1.4905887 :EIG00056: 1.5382379 1.5426978 1.5426978 1.5426978 1.8746492 :EIG00061: 1.8746492 2.0495239 2.0495239 2.0495239 2.1079419 :EIG00066: 2.1494411 2.1494411 2.2017512 2.2017512 2.2017512 :EIG00071: 2.3173571 2.3173571 2.3173571 2.4747595 2.4747595 :EIG00076: 2.4747595 2.5105070 2.5105070 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228429 2.7228429 2.7228429 2.7762272 :EIG00086: 2.8888079 2.8888079 2.8888079 2.9034476 2.9310829 :EIG00091: 2.9310829 2.9310829 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569736 0.600033 2.00000000 :BAN00027: 27 0.572321 0.625372 2.00000000 :BAN00028: 28 0.573218 0.626350 2.00000000 :BAN00029: 29 0.601384 0.684086 2.00000000 :BAN00030: 30 0.614197 0.685072 2.00000000 :BAN00031: 31 0.618062 0.689910 2.00000000 :BAN00032: 32 0.654710 0.722270 2.00000000 :BAN00033: 33 0.671659 0.722270 2.00000000 :BAN00034: 34 0.672234 0.731173 2.00000000 :BAN00035: 35 0.693488 0.738221 2.00000000 :BAN00036: 36 0.693755 0.741051 2.00000000 :BAN00037: 37 0.748552 0.787422 0.00000000 :BAN00038: 38 0.753593 0.788858 0.00000000 :BAN00039: 39 0.778005 0.883894 0.00000000 :BAN00040: 40 0.778551 0.974241 0.00000000 :BAN00041: 41 0.899777 1.152128 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74105 :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 = 0.81428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1740 0.0240 2.1531 4.2911 0.0000 1.4192 2.5877 2.1672 0.0000 0.0000 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 -3.1461 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1740 0.6288 0.0240 0.5282 :VZZ001: EFG INSIDE SPHERE 1 = 2.538492 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9168 0.1575 0.0137 0.3399 0.5769 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1497 0.0005 -3.1489 0.0004 -3.1478 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4314 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.254601 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.283364267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0098017738 = 26.2492380661 sum_i Sigma_oo(i)*n(i)/2= 81.4955317907 *n/2= 81.6092205329 :EORB -1.05820968977 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.720 0.000 0.000 -99.720 :1S 001: 1S -513.045193901 Ry :2S 001: 2S -58.977422029 Ry :2PP001: 2P* -50.678979232 Ry :2P 001: 2P -49.761609022 Ry :3S 001: 3S -5.638958353 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.477 0.000 0.000 175.477 :1S 002: 1S -130.050295408 Ry :2S 002: 2S -9.058056812 Ry :2PP002: 2P* -5.859116920 Ry :2P 002: 2P -5.811627233 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245750 0.000000 14883.074559 14889.320308 :RTO002: 2 7.328170 0.000000 1886.295190 1893.623360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6668877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908765 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6889272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001874 :DIS : CHARGE DISTANCE ( 0.0002507 for atom 1 spin 1) 0.0002191 :BIG check (qbig,qrms,qtot) 0.836D-04 0.157D-03 0.219D-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 6.62496 DISTAN 0.0000710 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000380 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0028 Expected 0.0169 Next 0.0978 All 1.0033 :INFO : Bounds 0.412D-01 0.200D+00 0.102D+01 0.412D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 1.003 PRED 0.017 NEXT 0.098 :INFO : DMIXM and Projections 0.412D-01 0.978D-01 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.485D-04 ANGLE= 74.0 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.137D-03 ANGLE= 46.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6890810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.716946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.928 0.000 0.000 11.928 partial forces :FOR002: 2.ATOM 7.495 0.000 0.000 -7.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.887 6.887 6.887 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.886633643 6.886633643 6.886633643 partial forces :FGL002: 2.ATOM -4.327240037 -4.327240037 -4.327240037 partial forces ------- FeSi.scf0 -------- --------- :ITE499:499. 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 = 0.64193E+00 :EFG001: EFG = 2.70184 *10**21 V / m**2 V20 TOT/SRF= 2.33987 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35092 0.00000 0.00000 -1.35092 0.00000 0.00000 0.00000 -1.35092 0.00000 0.00000 -1.35092 0.00000 0.00000 0.00000 2.70184 0.00000 0.00000 2.70184 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 = 0.38455E+00 :EFG002: EFG = -3.09475 *10**21 V / m**2 V20 TOT/SRF= -2.68013 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54738 0.00000 0.00000 1.54738 0.00000 0.00000 0.00000 1.54738 0.00000 0.00000 1.54738 0.00000 0.00000 0.00000 -3.09475 0.00000 0.00000 -3.09475 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 111.518 0.000 0.000 111.518 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.066 0.000 0.000 -183.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605533E-03 :DEN : DENSITY INTEGRALS = -5375.736290 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577507 -3.1577507 -3.1577507 -3.1537515 -3.1436785 :EIG00006: -3.1436785 -3.1436785 -3.1399984 -3.1399984 -3.1386392 :EIG00011: -3.1386392 -3.1386392 -0.1816549 0.2045451 0.2045451 :EIG00016: 0.2045451 0.4032976 0.4032976 0.4032976 0.5103580 :EIG00021: 0.5103580 0.5103580 0.5382196 0.5577781 0.5577781 :EIG00026: 0.5744096 0.5744096 0.5744096 0.6180376 0.6180376 :EIG00031: 0.6180376 0.7222429 0.7222429 0.7222429 0.7325623 :EIG00036: 0.7325623 0.7868801 0.7868801 0.7868801 0.9742390 :EIG00041: 0.9742390 0.9742390 1.0157713 1.0157713 1.0603576 :EIG00046: 1.0603576 1.0603576 1.1732151 1.2533514 1.2533514 :EIG00051: 1.2533514 1.3936129 1.3936129 1.3936129 1.4905974 :EIG00056: 1.5382418 1.5426982 1.5426982 1.5426982 1.8746535 :EIG00061: 1.8746535 2.0495294 2.0495294 2.0495294 2.1079488 :EIG00066: 2.1494493 2.1494493 2.2017610 2.2017610 2.2017610 :EIG00071: 2.3173623 2.3173623 2.3173623 2.4747639 2.4747639 :EIG00076: 2.4747639 2.5105160 2.5105160 2.5434800 2.5434800 :EIG00081: 2.5434800 2.7228440 2.7228440 2.7228440 2.7762342 :EIG00086: 2.8888066 2.8888066 2.8888066 2.9034532 2.9310867 :EIG00091: 2.9310867 2.9310867 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569713 0.600011 2.00000000 :BAN00027: 27 0.572298 0.625349 2.00000000 :BAN00028: 28 0.573195 0.626327 2.00000000 :BAN00029: 29 0.601361 0.684047 2.00000000 :BAN00030: 30 0.614183 0.685031 2.00000000 :BAN00031: 31 0.618038 0.689876 2.00000000 :BAN00032: 32 0.654686 0.722243 2.00000000 :BAN00033: 33 0.671635 0.722243 2.00000000 :BAN00034: 34 0.672209 0.731127 2.00000000 :BAN00035: 35 0.693467 0.738187 2.00000000 :BAN00036: 36 0.693728 0.741025 2.00000000 :BAN00037: 37 0.748523 0.787401 0.00000000 :BAN00038: 38 0.753566 0.788838 0.00000000 :BAN00039: 39 0.777974 0.883876 0.00000000 :BAN00040: 40 0.778520 0.974239 0.00000000 :BAN00041: 41 0.899754 1.152136 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74102 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4192 2.5879 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6288 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.546852 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.254855 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.285026447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0098017738 = 26.2492380661 sum_i Sigma_oo(i)*n(i)/2= 81.4955317907 *n/2= 81.6092205329 :EORB -1.05820968977 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.627 0.000 0.000 -99.627 :1S 001: 1S -513.045238126 Ry :2S 001: 2S -58.977472969 Ry :2PP001: 2P* -50.679029506 Ry :2P 001: 2P -49.761659351 Ry :3S 001: 3S -5.639000289 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.565 0.000 0.000 175.565 :1S 002: 1S -130.050278483 Ry :2S 002: 2S -9.058036758 Ry :2PP002: 2P* -5.859097126 Ry :2P 002: 2P -5.811607432 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245727 0.000000 14883.076069 14889.321796 :RTO002: 2 7.327937 0.000000 1886.294921 1893.622857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6890808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000802 :DIS : CHARGE DISTANCE ( 0.0001404 for atom 1 spin 1) 0.0001103 :BIG check (qbig,qrms,qtot) 0.468D-04 0.809D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.62537 DISTAN 0.0000516 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000167 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.6003 Expected 0.0978 Next 0.2195 All 0.4781 :INFO : Bounds 0.825D-01 0.200D+00 0.456D+00 0.825D-01 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 0.600 PRED 0.098 NEXT 0.219 :INFO : DMIXM and Projections 0.825D-01 0.219D+00 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.650D-04 ANGLE= 88.7 DEGREES :DIRB : |BROYD|= 0.595D-04 |PRATT|= 0.129D-03 ANGLE= 98.1 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6890690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.891 0.000 0.000 11.891 partial forces :FOR002: 2.ATOM 7.501 0.000 0.000 -7.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.865 6.865 6.865 partial forces :FCA002: 2.ATOM -4.331 -4.331 -4.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.865271685 6.865271685 6.865271685 partial forces :FGL002: 2.ATOM -4.330704138 -4.330704138 -4.330704138 partial forces ------- FeSi.scf0 -------- --------- :ITE500:500. 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 = 0.64193E+00 :EFG001: EFG = 2.70254 *10**21 V / m**2 V20 TOT/SRF= 2.34047 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35127 0.00000 0.00000 -1.35127 0.00000 0.00000 0.00000 -1.35127 0.00000 0.00000 -1.35127 0.00000 0.00000 0.00000 2.70254 0.00000 0.00000 2.70254 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 = 0.38455E+00 :EFG002: EFG = -3.09477 *10**21 V / m**2 V20 TOT/SRF= -2.68015 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54739 0.00000 0.00000 1.54739 0.00000 0.00000 0.00000 1.54739 0.00000 0.00000 1.54739 0.00000 0.00000 0.00000 -3.09477 0.00000 0.00000 -3.09477 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 111.538 0.000 0.000 111.538 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.049 0.000 0.000 -183.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605551E-03 :DEN : DENSITY INTEGRALS = -5375.736589 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577482 -3.1577482 -3.1577482 -3.1537490 -3.1436741 :EIG00006: -3.1436741 -3.1436741 -3.1399940 -3.1399940 -3.1386348 :EIG00011: -3.1386348 -3.1386348 -0.1816557 0.2045444 0.2045444 :EIG00016: 0.2045444 0.4032975 0.4032975 0.4032975 0.5103588 :EIG00021: 0.5103588 0.5103588 0.5382209 0.5577793 0.5577793 :EIG00026: 0.5744119 0.5744119 0.5744119 0.6180395 0.6180395 :EIG00031: 0.6180395 0.7222454 0.7222454 0.7222454 0.7325659 :EIG00036: 0.7325659 0.7868826 0.7868826 0.7868826 0.9742395 :EIG00041: 0.9742395 0.9742395 1.0157723 1.0157723 1.0603589 :EIG00046: 1.0603589 1.0603589 1.1732150 1.2533515 1.2533515 :EIG00051: 1.2533515 1.3936120 1.3936120 1.3936120 1.4905966 :EIG00056: 1.5382414 1.5426980 1.5426980 1.5426980 1.8746528 :EIG00061: 1.8746528 2.0495288 2.0495288 2.0495288 2.1079484 :EIG00066: 2.1494483 2.1494483 2.2017600 2.2017600 2.2017600 :EIG00071: 2.3173616 2.3173616 2.3173616 2.4747633 2.4747633 :EIG00076: 2.4747633 2.5105150 2.5105150 2.5434795 2.5434795 :EIG00081: 2.5434795 2.7228437 2.7228437 2.7228437 2.7762335 :EIG00086: 2.8888067 2.8888067 2.8888067 2.9034526 2.9310863 :EIG00091: 2.9310863 2.9310863 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569715 0.600013 2.00000000 :BAN00027: 27 0.572300 0.625351 2.00000000 :BAN00028: 28 0.573197 0.626329 2.00000000 :BAN00029: 29 0.601363 0.684050 2.00000000 :BAN00030: 30 0.614184 0.685034 2.00000000 :BAN00031: 31 0.618039 0.689879 2.00000000 :BAN00032: 32 0.654688 0.722245 2.00000000 :BAN00033: 33 0.671637 0.722245 2.00000000 :BAN00034: 34 0.672211 0.731131 2.00000000 :BAN00035: 35 0.693469 0.738190 2.00000000 :BAN00036: 36 0.693731 0.741027 2.00000000 :BAN00037: 37 0.748525 0.787403 0.00000000 :BAN00038: 38 0.753568 0.788840 0.00000000 :BAN00039: 39 0.777977 0.883878 0.00000000 :BAN00040: 40 0.778523 0.974239 0.00000000 :BAN00041: 41 0.899756 1.152135 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74103 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1742 0.0240 2.1531 4.2911 0.0000 1.4192 2.5879 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6288 0.0240 0.5282 :VZZ001: EFG INSIDE SPHERE 1 = 2.546445 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.254842 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284876613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0098017738 = 26.2492380661 sum_i Sigma_oo(i)*n(i)/2= 81.4955317907 *n/2= 81.6092205329 :EORB -1.05820968977 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.639 0.000 0.000 -99.639 :1S 001: 1S -513.045232825 Ry :2S 001: 2S -58.977467566 Ry :2PP001: 2P* -50.679024093 Ry :2P 001: 2P -49.761653940 Ry :3S 001: 3S -5.638996369 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.548 0.000 0.000 175.548 :1S 002: 1S -130.050280520 Ry :2S 002: 2S -9.058039094 Ry :2PP002: 2P* -5.859099437 Ry :2P 002: 2P -5.811609743 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245729 0.000000 14883.075851 14889.321581 :RTO002: 2 7.327960 0.000000 1886.294960 1893.622920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6890694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0001346 for atom 1 spin 1) 0.0001127 :BIG check (qbig,qrms,qtot) 0.449D-04 0.812D-04 0.113D-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 6.62534 DISTAN 0.0000530 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000160 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9928 Expected 0.2195 Next 0.1386 All 0.9742 :INFO : Bounds 0.847D-01 0.200D+00 0.722D+00 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 3.239 RED 0.993 PRED 0.219 NEXT 0.139 :INFO : DMIXM and Projections 0.847D-01 0.139D+00 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.635D-04 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.127D-03 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6890749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.899 0.000 0.000 11.899 partial forces :FOR002: 2.ATOM 7.501 0.000 0.000 -7.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.870 6.870 6.870 partial forces :FCA002: 2.ATOM -4.331 -4.331 -4.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.869890486 6.869890486 6.869890486 partial forces :FGL002: 2.ATOM -4.330704138 -4.330704138 -4.330704138 partial forces ------- FeSi.scf0 -------- --------- :ITE501:501. 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 = 0.64193E+00 :EFG001: EFG = 2.70174 *10**21 V / m**2 V20 TOT/SRF= 2.33977 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35087 0.00000 0.00000 -1.35087 0.00000 0.00000 0.00000 -1.35087 0.00000 0.00000 -1.35087 0.00000 0.00000 0.00000 2.70174 0.00000 0.00000 2.70174 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 = 0.38455E+00 :EFG002: EFG = -3.09473 *10**21 V / m**2 V20 TOT/SRF= -2.68012 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54737 0.00000 0.00000 1.54737 0.00000 0.00000 0.00000 1.54737 0.00000 0.00000 1.54737 0.00000 0.00000 0.00000 -3.09473 0.00000 0.00000 -3.09473 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 111.564 0.000 0.000 111.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.016 0.000 0.000 -183.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605572E-03 :DEN : DENSITY INTEGRALS = -5375.736645 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577450 -3.1577450 -3.1577450 -3.1537457 -3.1436756 :EIG00006: -3.1436756 -3.1436756 -3.1399955 -3.1399955 -3.1386363 :EIG00011: -3.1386363 -3.1386363 -0.1816562 0.2045439 0.2045439 :EIG00016: 0.2045439 0.4032968 0.4032968 0.4032968 0.5103594 :EIG00021: 0.5103594 0.5103594 0.5382221 0.5577794 0.5577794 :EIG00026: 0.5744110 0.5744110 0.5744110 0.6180385 0.6180385 :EIG00031: 0.6180385 0.7222452 0.7222452 0.7222452 0.7325642 :EIG00036: 0.7325642 0.7868834 0.7868834 0.7868834 0.9742402 :EIG00041: 0.9742402 0.9742402 1.0157722 1.0157722 1.0603578 :EIG00046: 1.0603578 1.0603578 1.1732146 1.2533508 1.2533508 :EIG00051: 1.2533508 1.3936114 1.3936114 1.3936114 1.4905965 :EIG00056: 1.5382411 1.5426975 1.5426975 1.5426975 1.8746521 :EIG00061: 1.8746521 2.0495284 2.0495284 2.0495284 2.1079492 :EIG00066: 2.1494478 2.1494478 2.2017595 2.2017595 2.2017595 :EIG00071: 2.3173609 2.3173609 2.3173609 2.4747627 2.4747627 :EIG00076: 2.4747627 2.5105143 2.5105143 2.5434787 2.5434787 :EIG00081: 2.5434787 2.7228429 2.7228429 2.7228429 2.7762329 :EIG00086: 2.8888063 2.8888063 2.8888063 2.9034524 2.9310862 :EIG00091: 2.9310862 2.9310862 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569715 0.600012 2.00000000 :BAN00027: 27 0.572300 0.625351 2.00000000 :BAN00028: 28 0.573197 0.626330 2.00000000 :BAN00029: 29 0.601363 0.684048 2.00000000 :BAN00030: 30 0.614184 0.685033 2.00000000 :BAN00031: 31 0.618039 0.689878 2.00000000 :BAN00032: 32 0.654688 0.722245 2.00000000 :BAN00033: 33 0.671637 0.722245 2.00000000 :BAN00034: 34 0.672211 0.731129 2.00000000 :BAN00035: 35 0.693470 0.738190 2.00000000 :BAN00036: 36 0.693731 0.741028 2.00000000 :BAN00037: 37 0.748526 0.787403 0.00000000 :BAN00038: 38 0.753569 0.788840 0.00000000 :BAN00039: 39 0.777977 0.883878 0.00000000 :BAN00040: 40 0.778523 0.974240 0.00000000 :BAN00041: 41 0.899755 1.152135 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74103 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1742 0.0240 2.1531 4.2911 0.0000 1.4192 2.5879 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6288 0.0240 0.5282 :VZZ001: EFG INSIDE SPHERE 1 = 2.547410 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.254872 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.284890494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0098017738 = 26.2492380661 sum_i Sigma_oo(i)*n(i)/2= 81.4955317907 *n/2= 81.6092205329 :EORB -1.05820968977 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.651 0.000 0.000 -99.651 :1S 001: 1S -513.045229307 Ry :2S 001: 2S -58.977465446 Ry :2PP001: 2P* -50.679021780 Ry :2P 001: 2P -49.761651644 Ry :3S 001: 3S -5.638996218 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.518 0.000 0.000 175.518 :1S 002: 1S -130.050280886 Ry :2S 002: 2S -9.058040036 Ry :2PP002: 2P* -5.859100336 Ry :2P 002: 2P -5.811610644 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245731 0.000000 14883.075570 14889.321301 :RTO002: 2 7.327964 0.000000 1886.295009 1893.622973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6890743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000931 :DIS : CHARGE DISTANCE ( 0.0001318 for atom 1 spin 1) 0.0001124 :BIG check (qbig,qrms,qtot) 0.439D-04 0.807D-04 0.112D-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 6.62534 DISTAN 0.0000527 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000152 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9749 Expected 0.1386 Next 0.0557 All 0.9639 :INFO : Bounds 0.878D-01 0.200D+00 0.179D+01 0.878D-01 :DIRM : MEMORY 8/8 RESCALE 3.016 RED 0.975 PRED 0.139 NEXT 0.056 :INFO : DMIXM and Projections 0.878D-01 0.557D-01 :DIRP : |BROYD|= 0.487D-04 |PRATT|= 0.610D-04 ANGLE= 75.5 DEGREES :DIRB : |BROYD|= 0.865D-04 |PRATT|= 0.125D-03 ANGLE= 75.2 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6890738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.717014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.913 0.000 0.000 11.913 partial forces :FOR002: 2.ATOM 7.498 0.000 0.000 -7.498 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.878 6.878 6.878 partial forces :FCA002: 2.ATOM -4.329 -4.329 -4.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.877973390 6.877973390 6.877973390 partial forces :FGL002: 2.ATOM -4.328972087 -4.328972087 -4.328972087 partial forces ------- FeSi.scf0 -------- --------- :ITE502:502. 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 = 0.64192E+00 :EFG001: EFG = 2.70062 *10**21 V / m**2 V20 TOT/SRF= 2.33881 0.10807 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35031 0.00000 0.00000 -1.35031 0.00000 0.00000 0.00000 -1.35031 0.00000 0.00000 -1.35031 0.00000 0.00000 0.00000 2.70062 0.00000 0.00000 2.70062 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 = 0.38455E+00 :EFG002: EFG = -3.09472 *10**21 V / m**2 V20 TOT/SRF= -2.68010 0.05487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54736 0.00000 0.00000 1.54736 0.00000 0.00000 0.00000 1.54736 0.00000 0.00000 1.54736 0.00000 0.00000 0.00000 -3.09472 0.00000 0.00000 -3.09472 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 111.602 0.000 0.000 111.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.962 0.000 0.000 -182.962 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888616E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605761E-03 :DEN : DENSITY INTEGRALS = -5375.736687 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577430 -3.1577430 -3.1577430 -3.1537438 -3.1436780 :EIG00006: -3.1436780 -3.1436780 -3.1399978 -3.1399978 -3.1386386 :EIG00011: -3.1386386 -3.1386386 -0.1816566 0.2045435 0.2045435 :EIG00016: 0.2045435 0.4032954 0.4032954 0.4032954 0.5103597 :EIG00021: 0.5103597 0.5103597 0.5382221 0.5577789 0.5577789 :EIG00026: 0.5744089 0.5744089 0.5744089 0.6180370 0.6180370 :EIG00031: 0.6180370 0.7222440 0.7222440 0.7222440 0.7325616 :EIG00036: 0.7325616 0.7868835 0.7868835 0.7868835 0.9742408 :EIG00041: 0.9742408 0.9742408 1.0157718 1.0157718 1.0603563 :EIG00046: 1.0603563 1.0603563 1.1732135 1.2533492 1.2533492 :EIG00051: 1.2533492 1.3936108 1.3936108 1.3936108 1.4905962 :EIG00056: 1.5382402 1.5426970 1.5426970 1.5426970 1.8746512 :EIG00061: 1.8746512 2.0495282 2.0495282 2.0495282 2.1079498 :EIG00066: 2.1494475 2.1494475 2.2017592 2.2017592 2.2017592 :EIG00071: 2.3173598 2.3173598 2.3173598 2.4747615 2.4747615 :EIG00076: 2.4747615 2.5105138 2.5105138 2.5434773 2.5434773 :EIG00081: 2.5434773 2.7228416 2.7228416 2.7228416 2.7762316 :EIG00086: 2.8888056 2.8888056 2.8888056 2.9034521 2.9310861 :EIG00091: 2.9310861 2.9310861 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569713 0.600010 2.00000000 :BAN00027: 27 0.572298 0.625350 2.00000000 :BAN00028: 28 0.573196 0.626329 2.00000000 :BAN00029: 29 0.601361 0.684046 2.00000000 :BAN00030: 30 0.614183 0.685030 2.00000000 :BAN00031: 31 0.618037 0.689876 2.00000000 :BAN00032: 32 0.654688 0.722244 2.00000000 :BAN00033: 33 0.671637 0.722244 2.00000000 :BAN00034: 34 0.672210 0.731126 2.00000000 :BAN00035: 35 0.693470 0.738188 2.00000000 :BAN00036: 36 0.693730 0.741027 2.00000000 :BAN00037: 37 0.748525 0.787403 0.00000000 :BAN00038: 38 0.753568 0.788840 0.00000000 :BAN00039: 39 0.777976 0.883878 0.00000000 :BAN00040: 40 0.778522 0.974241 0.00000000 :BAN00041: 41 0.899754 1.152134 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74103 :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 = 0.81423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1740 0.0240 2.1531 4.2911 0.0000 1.4188 2.5880 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1739 0.6288 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.557470 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9168 0.1575 0.0137 0.3399 0.5769 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.255423 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.285468967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0119090903 = 26.2494730018 sum_i Sigma_oo(i)*n(i)/2= 81.4973195907 *n/2= 81.6135889713 :EORB -1.05887444741 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.666 0.000 0.000 -99.666 :1S 001: 1S -513.045226790 Ry :2S 001: 2S -58.977464259 Ry :2PP001: 2P* -50.679020404 Ry :2P 001: 2P -49.761650285 Ry :3S 001: 3S -5.638997089 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.472 0.000 0.000 175.472 :1S 002: 1S -130.050277961 Ry :2S 002: 2S -9.058039202 Ry :2PP002: 2P* -5.859099344 Ry :2P 002: 2P -5.811609658 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245797 0.000000 14883.075141 14889.320939 :RTO002: 2 7.328026 0.000000 1886.295075 1893.623101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6890737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001595 :DIS : CHARGE DISTANCE ( 0.0002303 for atom 1 spin 1) 0.0001949 :BIG check (qbig,qrms,qtot) 0.768D-04 0.140D-03 0.195D-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 6.62530 DISTAN 0.0000532 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000323 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.296D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.6589 Expected 0.0557 Next 0.0597 All 1.9182 :INFO : Bounds 0.458D-01 0.200D+00 0.168D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 2.963 RED 1.659 PRED 0.056 NEXT 0.060 :INFO : DMIXM and Projections 0.458D-01 0.597D-01 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.316D-04 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.719D-04 |PRATT|= 0.125D-03 ANGLE= 97.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6890742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.936 0.000 0.000 11.936 partial forces :FOR002: 2.ATOM 7.490 0.000 0.000 -7.490 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.891 6.891 6.891 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.891252445 6.891252445 6.891252445 partial forces :FGL002: 2.ATOM -4.324353285 -4.324353285 -4.324353285 partial forces ------- FeSi.scf0 -------- --------- :ITE503:503. 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 = 0.64193E+00 :EFG001: EFG = 2.70152 *10**21 V / m**2 V20 TOT/SRF= 2.33958 0.10807 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35076 0.00000 0.00000 -1.35076 0.00000 0.00000 0.00000 -1.35076 0.00000 0.00000 -1.35076 0.00000 0.00000 0.00000 2.70152 0.00000 0.00000 2.70152 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 = 0.38455E+00 :EFG002: EFG = -3.09473 *10**21 V / m**2 V20 TOT/SRF= -2.68012 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54737 0.00000 0.00000 1.54737 0.00000 0.00000 0.00000 1.54737 0.00000 0.00000 1.54737 0.00000 0.00000 0.00000 -3.09473 0.00000 0.00000 -3.09473 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 111.573 0.000 0.000 111.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.004 0.000 0.000 -183.004 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605616E-03 :DEN : DENSITY INTEGRALS = -5375.736713 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577440 -3.1577440 -3.1577440 -3.1537447 -3.1436756 :EIG00006: -3.1436756 -3.1436756 -3.1399954 -3.1399954 -3.1386363 :EIG00011: -3.1386363 -3.1386363 -0.1816563 0.2045438 0.2045438 :EIG00016: 0.2045438 0.4032966 0.4032966 0.4032966 0.5103597 :EIG00021: 0.5103597 0.5103597 0.5382224 0.5577795 0.5577795 :EIG00026: 0.5744109 0.5744109 0.5744109 0.6180385 0.6180385 :EIG00031: 0.6180385 0.7222454 0.7222454 0.7222454 0.7325641 :EIG00036: 0.7325641 0.7868838 0.7868838 0.7868838 0.9742406 :EIG00041: 0.9742406 0.9742406 1.0157723 1.0157723 1.0603577 :EIG00046: 1.0603577 1.0603577 1.1732145 1.2533506 1.2533506 :EIG00051: 1.2533506 1.3936112 1.3936112 1.3936112 1.4905965 :EIG00056: 1.5382410 1.5426974 1.5426974 1.5426974 1.8746519 :EIG00061: 1.8746519 2.0495284 2.0495284 2.0495284 2.1079494 :EIG00066: 2.1494477 2.1494477 2.2017594 2.2017594 2.2017594 :EIG00071: 2.3173607 2.3173607 2.3173607 2.4747624 2.4747624 :EIG00076: 2.4747624 2.5105141 2.5105141 2.5434784 2.5434784 :EIG00081: 2.5434784 2.7228426 2.7228426 2.7228426 2.7762326 :EIG00086: 2.8888063 2.8888063 2.8888063 2.9034524 2.9310862 :EIG00091: 2.9310862 2.9310862 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569715 0.600012 2.00000000 :BAN00027: 27 0.572300 0.625351 2.00000000 :BAN00028: 28 0.573197 0.626330 2.00000000 :BAN00029: 29 0.601363 0.684048 2.00000000 :BAN00030: 30 0.614184 0.685032 2.00000000 :BAN00031: 31 0.618038 0.689878 2.00000000 :BAN00032: 32 0.654689 0.722245 2.00000000 :BAN00033: 33 0.671638 0.722245 2.00000000 :BAN00034: 34 0.672211 0.731129 2.00000000 :BAN00035: 35 0.693470 0.738190 2.00000000 :BAN00036: 36 0.693731 0.741028 2.00000000 :BAN00037: 37 0.748526 0.787404 0.00000000 :BAN00038: 38 0.753569 0.788840 0.00000000 :BAN00039: 39 0.777977 0.883878 0.00000000 :BAN00040: 40 0.778523 0.974241 0.00000000 :BAN00041: 41 0.899755 1.152135 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74103 :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 = 0.81423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1740 0.0240 2.1531 4.2911 0.0000 1.4188 2.5880 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1739 0.6288 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.556827 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9168 0.1575 0.0137 0.3399 0.5769 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.255384 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.285390123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0119090903 = 26.2494730018 sum_i Sigma_oo(i)*n(i)/2= 81.4973195907 *n/2= 81.6135889713 :EORB -1.05887444741 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.654 0.000 0.000 -99.654 :1S 001: 1S -513.045227597 Ry :2S 001: 2S -58.977464195 Ry :2PP001: 2P* -50.679020461 Ry :2P 001: 2P -49.761650331 Ry :3S 001: 3S -5.638995831 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.507 0.000 0.000 175.507 :1S 002: 1S -130.050280628 Ry :2S 002: 2S -9.058040126 Ry :2PP002: 2P* -5.859100399 Ry :2P 002: 2P -5.811610708 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245794 0.000000 14883.075479 14889.321273 :RTO002: 2 7.328034 0.000000 1886.295022 1893.623056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6670051 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6890742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001625 :DIS : CHARGE DISTANCE ( 0.0002345 for atom 1 spin 1) 0.0001985 :BIG check (qbig,qrms,qtot) 0.782D-04 0.143D-03 0.198D-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 6.62534 DISTAN 0.0000552 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000328 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0261 Expected 0.0597 Next 0.0247 All 1.0170 :INFO : Bounds 0.450D-01 0.200D+00 0.404D+01 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 2.911 RED 1.026 PRED 0.060 NEXT 0.025 :INFO : DMIXM and Projections 0.450D-01 0.247D-01 :DIRP : |BROYD|= 0.487D-04 |PRATT|= 0.316D-04 ANGLE= 74.0 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.124D-03 ANGLE= 75.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6890738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718188 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.919 0.000 0.000 11.919 partial forces :FOR002: 2.ATOM 7.497 0.000 0.000 -7.497 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.881 6.881 6.881 partial forces :FCA002: 2.ATOM -4.328 -4.328 -4.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.881437491 6.881437491 6.881437491 partial forces :FGL002: 2.ATOM -4.328394737 -4.328394737 -4.328394737 partial forces ------- FeSi.scf0 -------- --------- :ITE504:504. 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 = 0.64192E+00 :EFG001: EFG = 2.70037 *10**21 V / m**2 V20 TOT/SRF= 2.33859 0.10806 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35019 0.00000 0.00000 -1.35019 0.00000 0.00000 0.00000 -1.35019 0.00000 0.00000 -1.35019 0.00000 0.00000 0.00000 2.70037 0.00000 0.00000 2.70037 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 = 0.38455E+00 :EFG002: EFG = -3.09472 *10**21 V / m**2 V20 TOT/SRF= -2.68011 0.05487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54736 0.00000 0.00000 1.54736 0.00000 0.00000 0.00000 1.54736 0.00000 0.00000 1.54736 0.00000 0.00000 0.00000 -3.09472 0.00000 0.00000 -3.09472 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 111.605 0.000 0.000 111.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.954 0.000 0.000 -182.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605831E-03 :DEN : DENSITY INTEGRALS = -5375.736677 (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 -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577433 -3.1577433 -3.1577433 -3.1537440 -3.1436787 :EIG00006: -3.1436787 -3.1436787 -3.1399986 -3.1399986 -3.1386394 :EIG00011: -3.1386394 -3.1386394 -0.1816566 0.2045435 0.2045435 :EIG00016: 0.2045435 0.4032951 0.4032951 0.4032951 0.5103596 :EIG00021: 0.5103596 0.5103596 0.5382217 0.5577787 0.5577787 :EIG00026: 0.5744083 0.5744083 0.5744083 0.6180366 0.6180366 :EIG00031: 0.6180366 0.7222435 0.7222435 0.7222435 0.7325608 :EIG00036: 0.7325608 0.7868832 0.7868832 0.7868832 0.9742408 :EIG00041: 0.9742408 0.9742408 1.0157716 1.0157716 1.0603560 :EIG00046: 1.0603560 1.0603560 1.1732132 1.2533488 1.2533488 :EIG00051: 1.2533488 1.3936107 1.3936107 1.3936107 1.4905962 :EIG00056: 1.5382400 1.5426970 1.5426970 1.5426970 1.8746511 :EIG00061: 1.8746511 2.0495283 2.0495283 2.0495283 2.1079498 :EIG00066: 2.1494476 2.1494476 2.2017592 2.2017593 2.2017593 :EIG00071: 2.3173596 2.3173596 2.3173596 2.4747613 2.4747613 :EIG00076: 2.4747613 2.5105138 2.5105138 2.5434771 2.5434771 :EIG00081: 2.5434771 2.7228414 2.7228414 2.7228414 2.7762314 :EIG00086: 2.8888054 2.8888054 2.8888054 2.9034521 2.9310862 :EIG00091: 2.9310862 2.9310862 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569713 0.600010 2.00000000 :BAN00027: 27 0.572298 0.625350 2.00000000 :BAN00028: 28 0.573195 0.626328 2.00000000 :BAN00029: 29 0.601361 0.684045 2.00000000 :BAN00030: 30 0.614183 0.685029 2.00000000 :BAN00031: 31 0.618037 0.689876 2.00000000 :BAN00032: 32 0.654687 0.722244 2.00000000 :BAN00033: 33 0.671636 0.722244 2.00000000 :BAN00034: 34 0.672210 0.731126 2.00000000 :BAN00035: 35 0.693469 0.738187 2.00000000 :BAN00036: 36 0.693729 0.741026 2.00000000 :BAN00037: 37 0.748525 0.787402 0.00000000 :BAN00038: 38 0.753568 0.788839 0.00000000 :BAN00039: 39 0.777975 0.883877 0.00000000 :BAN00040: 40 0.778521 0.974241 0.00000000 :BAN00041: 41 0.899754 1.152134 0.00000000 Energy to separate low and high energystates: -0.23166 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74103 :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 = 0.81423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1740 0.0240 2.1531 4.2911 0.0000 1.4188 2.5880 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3724 6.1739 0.6288 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.557560 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9168 0.1575 0.0137 0.3399 0.5769 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.255432 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.285499288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0119090903 = 26.2494730018 sum_i Sigma_oo(i)*n(i)/2= 81.4973195907 *n/2= 81.6135889713 :EORB -1.05887444741 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.666 0.000 0.000 -99.666 :1S 001: 1S -513.045226767 Ry :2S 001: 2S -58.977464503 Ry :2PP001: 2P* -50.679020610 Ry :2P 001: 2P -49.761650494 Ry :3S 001: 3S -5.638997676 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.465 0.000 0.000 175.465 :1S 002: 1S -130.050276799 Ry :2S 002: 2S -9.058038551 Ry :2PP002: 2P* -5.859098654 Ry :2P 002: 2P -5.811608971 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245799 0.000000 14883.075068 14889.320866 :RTO002: 2 7.328021 0.000000 1886.295084 1893.623105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6669917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9908683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6890736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001575 :DIS : CHARGE DISTANCE ( 0.0002276 for atom 1 spin 1) 0.0001925 :BIG check (qbig,qrms,qtot) 0.759D-04 0.138D-03 0.193D-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 6.62528 DISTAN 0.0000524 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000318 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.286D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9607 Expected 0.0247 Next 0.3876 All 0.9694 :INFO : Bounds 0.465D-01 0.200D+00 0.258D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 2.864 RED 0.961 PRED 0.025 NEXT 0.388 :INFO : DMIXM and Projections 0.465D-01 0.388D+00 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.305D-04 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.905D-03 |PRATT|= 0.124D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.939 0.000 0.000 11.939 partial forces :FOR002: 2.ATOM 7.489 0.000 0.000 -7.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.893 6.893 6.893 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.892984496 6.892984496 6.892984496 partial forces :FGL002: 2.ATOM -4.323775935 -4.323775935 -4.323775935 partial forces ------- FeSi.scf0 -------- --------- :ITE505:505. 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 = 0.64192E+00 :EFG001: EFG = 2.69659 *10**21 V / m**2 V20 TOT/SRF= 2.33531 0.10806 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34829 0.00000 0.00000 -1.34829 0.00000 0.00000 0.00000 -1.34829 0.00000 0.00000 -1.34829 0.00000 0.00000 0.00000 2.69659 0.00000 0.00000 2.69659 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 = 0.38457E+00 :EFG002: EFG = -3.09480 *10**21 V / m**2 V20 TOT/SRF= -2.68018 0.05485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54740 0.00000 0.00000 1.54740 0.00000 0.00000 0.00000 1.54740 0.00000 0.00000 1.54740 0.00000 0.00000 0.00000 -3.09480 0.00000 0.00000 -3.09480 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 111.327 0.000 0.000 111.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.151 0.000 0.000 -183.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607003E-03 :DEN : DENSITY INTEGRALS = -5375.735528 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96518 -0.82475 v5,v5c,v5x 0.14044 0.96518 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577735 -3.1577735 -3.1577735 -3.1537744 -3.1437042 :EIG00006: -3.1437042 -3.1437042 -3.1400241 -3.1400241 -3.1386650 :EIG00011: -3.1386650 -3.1386650 -0.1816483 0.2045516 0.2045516 :EIG00016: 0.2045516 0.4032974 0.4032974 0.4032974 0.5103518 :EIG00021: 0.5103518 0.5103518 0.5382059 0.5577692 0.5577692 :EIG00026: 0.5743934 0.5743934 0.5743934 0.6180254 0.6180254 :EIG00031: 0.6180254 0.7222251 0.7222251 0.7222251 0.7325401 :EIG00036: 0.7325401 0.7868628 0.7868628 0.7868628 0.9742365 :EIG00041: 0.9742365 0.9742365 1.0157662 1.0157662 1.0603510 :EIG00046: 1.0603510 1.0603510 1.1732146 1.2533479 1.2533479 :EIG00051: 1.2533479 1.3936195 1.3936195 1.3936195 1.4906028 :EIG00056: 1.5382423 1.5427022 1.5427022 1.5427022 1.8746588 :EIG00061: 1.8746588 2.0495359 2.0495359 2.0495359 2.1079489 :EIG00066: 2.1494574 2.1494574 2.2017706 2.2017706 2.2017706 :EIG00071: 2.3173663 2.3173663 2.3173663 2.4747667 2.4747667 :EIG00076: 2.4747667 2.5105255 2.5105255 2.5434821 2.5434821 :EIG00081: 2.5434821 2.7228466 2.7228466 2.7228466 2.7762377 :EIG00086: 2.8888055 2.8888055 2.8888055 2.9034570 2.9310909 :EIG00091: 2.9310909 2.9310909 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569698 0.599998 2.00000000 :BAN00027: 27 0.572283 0.625333 2.00000000 :BAN00028: 28 0.573180 0.626311 2.00000000 :BAN00029: 29 0.601349 0.684027 2.00000000 :BAN00030: 30 0.614174 0.685012 2.00000000 :BAN00031: 31 0.618025 0.689857 2.00000000 :BAN00032: 32 0.654668 0.722225 2.00000000 :BAN00033: 33 0.671619 0.722225 2.00000000 :BAN00034: 34 0.672192 0.731105 2.00000000 :BAN00035: 35 0.693448 0.738168 2.00000000 :BAN00036: 36 0.693709 0.741007 2.00000000 :BAN00037: 37 0.748503 0.787386 0.00000000 :BAN00038: 38 0.753547 0.788823 0.00000000 :BAN00039: 39 0.777955 0.883866 0.00000000 :BAN00040: 40 0.778501 0.974237 0.00000000 :BAN00041: 41 0.899741 1.152143 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74101 :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 = 0.81421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1742 0.0240 2.1531 4.2911 0.0000 1.4188 2.5881 2.1673 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.556628 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.255462 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.286556718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0119090903 = 26.2494730018 sum_i Sigma_oo(i)*n(i)/2= 81.4973195907 *n/2= 81.6135889713 :EORB -1.05887444741 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.495 0.000 0.000 -99.495 :1S 001: 1S -513.045247665 Ry :2S 001: 2S -58.977491739 Ry :2PP001: 2P* -50.679047029 Ry :2P 001: 2P -49.761676985 Ry :3S 001: 3S -5.639025805 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.664 0.000 0.000 175.664 :1S 002: 1S -130.050249932 Ry :2S 002: 2S -9.058010678 Ry :2PP002: 2P* -5.859070844 Ry :2P 002: 2P -5.811581166 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245807 0.000000 14883.076714 14889.322521 :RTO002: 2 7.327798 0.000000 1886.294710 1893.622508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6666691 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000705 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0000705 for atom 1 spin 1) 0.0000625 :BIG check (qbig,qrms,qtot) 0.235D-04 0.445D-04 0.625D-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 6.62541 DISTAN 0.0000435 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.6309 Expected 0.3876 Next 0.8768 All 0.3753 :INFO : Bounds 0.929D-01 0.200D+00 0.114D+00 0.929D-01 :DIRM : MEMORY 8/8 RESCALE 2.720 RED 0.631 PRED 0.388 NEXT 0.877 :INFO : DMIXM and Projections 0.929D-01 0.877D+00 :DIRP : |BROYD|= 0.479D-04 |PRATT|= 0.480D-04 ANGLE= 76.5 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.930D-04 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.832 0.000 0.000 11.832 partial forces :FOR002: 2.ATOM 7.487 0.000 0.000 -7.487 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.831 6.831 6.831 partial forces :FCA002: 2.ATOM -4.323 -4.323 -4.323 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.831208021 6.831208021 6.831208021 partial forces :FGL002: 2.ATOM -4.322621235 -4.322621235 -4.322621235 partial forces ------- FeSi.scf0 -------- --------- :ITE506:506. 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 = 0.64192E+00 :EFG001: EFG = 2.69761 *10**21 V / m**2 V20 TOT/SRF= 2.33620 0.10807 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34881 0.00000 0.00000 -1.34881 0.00000 0.00000 0.00000 -1.34881 0.00000 0.00000 -1.34881 0.00000 0.00000 0.00000 2.69761 0.00000 0.00000 2.69761 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 = 0.38457E+00 :EFG002: EFG = -3.09478 *10**21 V / m**2 V20 TOT/SRF= -2.68016 0.05486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54739 0.00000 0.00000 1.54739 0.00000 0.00000 0.00000 1.54739 0.00000 0.00000 1.54739 0.00000 0.00000 0.00000 -3.09478 0.00000 0.00000 -3.09478 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 111.314 0.000 0.000 111.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.155 0.000 0.000 -183.155 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607219E-03 :DEN : DENSITY INTEGRALS = -5375.736162 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96518 -0.82475 v5,v5c,v5x 0.14044 0.96518 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577778 -3.1577778 -3.1577778 -3.1537787 -3.1437034 :EIG00006: -3.1437034 -3.1437034 -3.1400233 -3.1400233 -3.1386641 :EIG00011: -3.1386641 -3.1386641 -0.1816474 0.2045527 0.2045527 :EIG00016: 0.2045527 0.4032972 0.4032972 0.4032972 0.5103508 :EIG00021: 0.5103508 0.5103508 0.5382034 0.5577681 0.5577681 :EIG00026: 0.5743928 0.5743928 0.5743928 0.6180255 0.6180255 :EIG00031: 0.6180255 0.7222241 0.7222241 0.7222241 0.7325406 :EIG00036: 0.7325406 0.7868609 0.7868609 0.7868609 0.9742368 :EIG00041: 0.9742368 0.9742368 1.0157666 1.0157666 1.0603524 :EIG00046: 1.0603524 1.0603524 1.1732149 1.2533476 1.2533476 :EIG00051: 1.2533476 1.3936204 1.3936204 1.3936204 1.4906034 :EIG00056: 1.5382424 1.5427040 1.5427040 1.5427040 1.8746598 :EIG00061: 1.8746598 2.0495373 2.0495373 2.0495373 2.1079487 :EIG00066: 2.1494586 2.1494586 2.2017722 2.2017722 2.2017722 :EIG00071: 2.3173672 2.3173672 2.3173672 2.4747672 2.4747672 :EIG00076: 2.4747672 2.5105271 2.5105271 2.5434825 2.5434825 :EIG00081: 2.5434825 2.7228474 2.7228474 2.7228475 2.7762387 :EIG00086: 2.8888054 2.8888054 2.8888054 2.9034571 2.9310919 :EIG00091: 2.9310919 2.9310919 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569697 0.599998 2.00000000 :BAN00027: 27 0.572282 0.625331 2.00000000 :BAN00028: 28 0.573180 0.626310 2.00000000 :BAN00029: 29 0.601348 0.684028 2.00000000 :BAN00030: 30 0.614174 0.685012 2.00000000 :BAN00031: 31 0.618025 0.689856 2.00000000 :BAN00032: 32 0.654667 0.722224 2.00000000 :BAN00033: 33 0.671618 0.722224 2.00000000 :BAN00034: 34 0.672191 0.731105 2.00000000 :BAN00035: 35 0.693445 0.738168 2.00000000 :BAN00036: 36 0.693707 0.741006 2.00000000 :BAN00037: 37 0.748501 0.787384 0.00000000 :BAN00038: 38 0.753546 0.788822 0.00000000 :BAN00039: 39 0.777954 0.883865 0.00000000 :BAN00040: 40 0.778500 0.974237 0.00000000 :BAN00041: 41 0.899741 1.152144 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74101 :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 = 0.81421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1742 0.0240 2.1531 4.2911 0.0000 1.4188 2.5880 2.1673 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.555580 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.255479 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.286596033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0119090903 = 26.2494730018 sum_i Sigma_oo(i)*n(i)/2= 81.4973195907 *n/2= 81.6135889713 :EORB -1.05887444741 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.479 0.000 0.000 -99.479 :1S 001: 1S -513.045232930 Ry :2S 001: 2S -58.977482361 Ry :2PP001: 2P* -50.679036842 Ry :2P 001: 2P -49.761666873 Ry :3S 001: 3S -5.639026464 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.666 0.000 0.000 175.666 :1S 002: 1S -130.050243429 Ry :2S 002: 2S -9.058004852 Ry :2PP002: 2P* -5.859064974 Ry :2P 002: 2P -5.811575299 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245826 0.000000 14883.076459 14889.322285 :RTO002: 2 7.327765 0.000000 1886.294718 1893.622483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6666536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000394 :DIS : CHARGE DISTANCE ( 0.0000466 for atom 1 spin 1) 0.0000430 :BIG check (qbig,qrms,qtot) 0.155D-04 0.305D-04 0.430D-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 6.62541 DISTAN 0.0000411 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000080 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.254D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8561 Expected 0.8768 Next 0.6395 All 0.8063 :INFO : Bounds 0.115D+00 0.200D+00 0.156D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 2.544 RED 0.856 PRED 0.877 NEXT 0.640 :INFO : DMIXM and Projections 0.115D+00 0.640D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.527D-04 ANGLE= 13.4 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.914D-04 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.835 0.000 0.000 11.835 partial forces :FOR002: 2.ATOM 7.489 0.000 0.000 -7.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.833 6.833 6.833 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.832940071 6.832940071 6.832940071 partial forces :FGL002: 2.ATOM -4.323775935 -4.323775935 -4.323775935 partial forces ------- FeSi.scf0 -------- --------- :ITE507:507. 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 = 0.64192E+00 :EFG001: EFG = 2.70229 *10**21 V / m**2 V20 TOT/SRF= 2.34025 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35114 0.00000 0.00000 -1.35114 0.00000 0.00000 0.00000 -1.35114 0.00000 0.00000 -1.35114 0.00000 0.00000 0.00000 2.70229 0.00000 0.00000 2.70229 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 = 0.38457E+00 :EFG002: EFG = -3.09463 *10**21 V / m**2 V20 TOT/SRF= -2.68003 0.05488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54732 0.00000 0.00000 1.54732 0.00000 0.00000 0.00000 1.54732 0.00000 0.00000 1.54732 0.00000 0.00000 0.00000 -3.09463 0.00000 0.00000 -3.09463 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 111.426 0.000 0.000 111.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 183.097 0.000 0.000 -183.097 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606435E-03 :DEN : DENSITY INTEGRALS = -5375.736776 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577867 -3.1577867 -3.1577867 -3.1537877 -3.1436997 :EIG00006: -3.1436997 -3.1436997 -3.1400196 -3.1400196 -3.1386605 :EIG00011: -3.1386605 -3.1386605 -0.1816475 0.2045531 0.2045531 :EIG00016: 0.2045531 0.4032953 0.4032953 0.4032953 0.5103483 :EIG00021: 0.5103483 0.5103483 0.5381984 0.5577657 0.5577657 :EIG00026: 0.5743927 0.5743927 0.5743927 0.6180268 0.6180268 :EIG00031: 0.6180268 0.7222228 0.7222228 0.7222228 0.7325437 :EIG00036: 0.7325437 0.7868577 0.7868577 0.7868577 0.9742359 :EIG00041: 0.9742359 0.9742359 1.0157666 1.0157666 1.0603546 :EIG00046: 1.0603546 1.0603546 1.1732139 1.2533460 1.2533460 :EIG00051: 1.2533460 1.3936203 1.3936203 1.3936203 1.4906015 :EIG00056: 1.5382415 1.5427060 1.5427060 1.5427060 1.8746603 :EIG00061: 1.8746603 2.0495380 2.0495380 2.0495380 2.1079481 :EIG00066: 2.1494589 2.1494589 2.2017725 2.2017725 2.2017725 :EIG00071: 2.3173674 2.3173674 2.3173674 2.4747667 2.4747667 :EIG00076: 2.4747667 2.5105277 2.5105277 2.5434819 2.5434819 :EIG00081: 2.5434819 2.7228474 2.7228474 2.7228474 2.7762398 :EIG00086: 2.8888046 2.8888046 2.8888046 2.9034552 2.9310924 :EIG00091: 2.9310924 2.9310924 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569696 0.599998 2.00000000 :BAN00027: 27 0.572282 0.625329 2.00000000 :BAN00028: 28 0.573179 0.626307 2.00000000 :BAN00029: 29 0.601348 0.684030 2.00000000 :BAN00030: 30 0.614174 0.685015 2.00000000 :BAN00031: 31 0.618027 0.689857 2.00000000 :BAN00032: 32 0.654664 0.722223 2.00000000 :BAN00033: 33 0.671616 0.722223 2.00000000 :BAN00034: 34 0.672190 0.731108 2.00000000 :BAN00035: 35 0.693442 0.738168 2.00000000 :BAN00036: 36 0.693706 0.741003 2.00000000 :BAN00037: 37 0.748499 0.787382 0.00000000 :BAN00038: 38 0.753543 0.788819 0.00000000 :BAN00039: 39 0.777953 0.883865 0.00000000 :BAN00040: 40 0.778499 0.974236 0.00000000 :BAN00041: 41 0.899742 1.152145 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1742 0.0240 2.1531 4.2911 0.0000 1.4188 2.5880 2.1674 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1741 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552992 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9162 0.4313 0.1571 0.5680 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.255541 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.286652568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0119090903 = 26.2494730018 sum_i Sigma_oo(i)*n(i)/2= 81.4973195907 *n/2= 81.6135889713 :EORB -1.05887444741 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.535 0.000 0.000 -99.535 :1S 001: 1S -513.045223198 Ry :2S 001: 2S -58.977474369 Ry :2PP001: 2P* -50.679028509 Ry :2P 001: 2P -49.761658573 Ry :3S 001: 3S -5.639026654 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.603 0.000 0.000 175.603 :1S 002: 1S -130.050232592 Ry :2S 002: 2S -9.057997355 Ry :2PP002: 2P* -5.859057277 Ry :2P 002: 2P -5.811567616 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245854 0.000000 14883.075789 14889.321643 :RTO002: 2 7.327733 0.000000 1886.294812 1893.622545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6666467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366438 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000230 :DIS : CHARGE DISTANCE ( 0.0000315 for atom 1 spin 1) 0.0000273 :BIG check (qbig,qrms,qtot) 0.105D-04 0.195D-04 0.273D-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 6.62531 DISTAN 0.0000279 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000057 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.6969 Expected 0.6395 Next 0.2965 All 0.7035 :INFO : Bounds 0.164D+00 0.200D+00 0.337D+00 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 2.408 RED 0.697 PRED 0.640 NEXT 0.297 :INFO : DMIXM and Projections 0.164D+00 0.297D+00 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.481D-04 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.898D-04 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.718242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.891 0.000 0.000 11.891 partial forces :FOR002: 2.ATOM 7.494 0.000 0.000 -7.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.865 6.865 6.865 partial forces :FCA002: 2.ATOM -4.327 -4.327 -4.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.865271685 6.865271685 6.865271685 partial forces :FGL002: 2.ATOM -4.326662686 -4.326662686 -4.326662686 partial forces ------- FeSi.scf0 -------- --------- :ITE508:508. 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 = 0.64191E+00 :EFG001: EFG = 2.70549 *10**21 V / m**2 V20 TOT/SRF= 2.34302 0.10807 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35274 0.00000 0.00000 -1.35274 0.00000 0.00000 0.00000 -1.35274 0.00000 0.00000 -1.35274 0.00000 0.00000 0.00000 2.70549 0.00000 0.00000 2.70549 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 = 0.38457E+00 :EFG002: EFG = -3.09444 *10**21 V / m**2 V20 TOT/SRF= -2.67987 0.05492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54722 0.00000 0.00000 1.54722 0.00000 0.00000 0.00000 1.54722 0.00000 0.00000 1.54722 0.00000 0.00000 0.00000 -3.09444 0.00000 0.00000 -3.09444 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 111.632 0.000 0.000 111.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.943 0.000 0.000 -182.943 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605035E-03 :DEN : DENSITY INTEGRALS = -5375.736206 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577956 -3.1577956 -3.1577956 -3.1537967 -3.1437041 :EIG00006: -3.1437041 -3.1437041 -3.1400240 -3.1400240 -3.1386650 :EIG00011: -3.1386650 -3.1386650 -0.1816490 0.2045516 0.2045516 :EIG00016: 0.2045516 0.4032906 0.4032906 0.4032906 0.5103449 :EIG00021: 0.5103449 0.5103449 0.5381918 0.5577611 0.5577611 :EIG00026: 0.5743875 0.5743875 0.5743875 0.6180240 0.6180240 :EIG00031: 0.6180240 0.7222172 0.7222172 0.7222172 0.7325394 :EIG00036: 0.7325394 0.7868521 0.7868521 0.7868521 0.9742335 :EIG00041: 0.9742335 0.9742335 1.0157637 1.0157637 1.0603519 :EIG00046: 1.0603519 1.0603519 1.1732098 1.2533412 1.2533412 :EIG00051: 1.2533412 1.3936183 1.3936183 1.3936183 1.4905973 :EIG00056: 1.5382385 1.5427056 1.5427056 1.5427056 1.8746586 :EIG00061: 1.8746586 2.0495368 2.0495368 2.0495368 2.1079479 :EIG00066: 2.1494577 2.1494577 2.2017709 2.2017709 2.2017709 :EIG00071: 2.3173649 2.3173649 2.3173649 2.4747637 2.4747637 :EIG00076: 2.4747637 2.5105265 2.5105265 2.5434785 2.5434785 :EIG00081: 2.5434785 2.7228443 2.7228443 2.7228443 2.7762385 :EIG00086: 2.8888018 2.8888018 2.8888018 2.9034521 2.9310918 :EIG00091: 2.9310918 2.9310918 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569691 0.599994 2.00000000 :BAN00027: 27 0.572277 0.625324 2.00000000 :BAN00028: 28 0.573174 0.626302 2.00000000 :BAN00029: 29 0.601345 0.684026 2.00000000 :BAN00030: 30 0.614171 0.685011 2.00000000 :BAN00031: 31 0.618024 0.689852 2.00000000 :BAN00032: 32 0.654659 0.722217 2.00000000 :BAN00033: 33 0.671611 0.722217 2.00000000 :BAN00034: 34 0.672185 0.731104 2.00000000 :BAN00035: 35 0.693435 0.738163 2.00000000 :BAN00036: 36 0.693700 0.740997 2.00000000 :BAN00037: 37 0.748493 0.787377 0.00000000 :BAN00038: 38 0.753538 0.788814 0.00000000 :BAN00039: 39 0.777948 0.883861 0.00000000 :BAN00040: 40 0.778494 0.974234 0.00000000 :BAN00041: 41 0.899738 1.152144 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4190 2.5881 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552986 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9161 0.4313 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255005 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.286806408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0107086054 = 26.2494061496 sum_i Sigma_oo(i)*n(i)/2= 81.4966041393 *n/2= 81.6048987041 :EORB -1.05667249184 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.646 0.000 0.000 -99.646 :1S 001: 1S -513.045239709 Ry :2S 001: 2S -58.977485212 Ry :2PP001: 2P* -50.679040119 Ry :2P 001: 2P -49.761670114 Ry :3S 001: 3S -5.639032572 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.457 0.000 0.000 175.457 :1S 002: 1S -130.050219699 Ry :2S 002: 2S -9.057991242 Ry :2PP002: 2P* -5.859050728 Ry :2P 002: 2P -5.811561090 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245820 0.000000 14883.074731 14889.320551 :RTO002: 2 7.327686 0.000000 1886.295018 1893.622703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0000627 for atom 1 spin 1) 0.0000400 :BIG check (qbig,qrms,qtot) 0.209D-04 0.325D-04 0.400D-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 6.62506 DISTAN 0.0000131 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.249D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.3477 Expected 0.2965 Next 0.1931 All 1.5655 :INFO : Bounds 0.105D+00 0.200D+00 0.518D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 2.490 RED 1.348 PRED 0.297 NEXT 0.193 :INFO : DMIXM and Projections 0.105D+00 0.193D+00 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.149D-04 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.907D-04 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715858 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.986 0.000 0.000 11.986 partial forces :FOR002: 2.ATOM 7.486 0.000 0.000 -7.486 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.920 6.920 6.920 partial forces :FCA002: 2.ATOM -4.322 -4.322 -4.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.920119957 6.920119957 6.920119957 partial forces :FGL002: 2.ATOM -4.322043885 -4.322043885 -4.322043885 partial forces ------- FeSi.scf0 -------- --------- :ITE509:509. 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 = 0.64191E+00 :EFG001: EFG = 2.70638 *10**21 V / m**2 V20 TOT/SRF= 2.34379 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35319 0.00000 0.00000 -1.35319 0.00000 0.00000 0.00000 -1.35319 0.00000 0.00000 -1.35319 0.00000 0.00000 0.00000 2.70638 0.00000 0.00000 2.70638 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 = 0.38457E+00 :EFG002: EFG = -3.09440 *10**21 V / m**2 V20 TOT/SRF= -2.67983 0.05492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54720 0.00000 0.00000 1.54720 0.00000 0.00000 0.00000 1.54720 0.00000 0.00000 1.54720 0.00000 0.00000 0.00000 -3.09440 0.00000 0.00000 -3.09440 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 111.629 0.000 0.000 111.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.954 0.000 0.000 -182.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604941E-03 :DEN : DENSITY INTEGRALS = -5375.736462 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577954 -3.1577954 -3.1577954 -3.1537965 -3.1437016 :EIG00006: -3.1437016 -3.1437016 -3.1400214 -3.1400214 -3.1386625 :EIG00011: -3.1386625 -3.1386625 -0.1816491 0.2045516 0.2045516 :EIG00016: 0.2045516 0.4032909 0.4032909 0.4032909 0.5103451 :EIG00021: 0.5103451 0.5103451 0.5381923 0.5577616 0.5577616 :EIG00026: 0.5743889 0.5743889 0.5743889 0.6180253 0.6180253 :EIG00031: 0.6180253 0.7222185 0.7222185 0.7222185 0.7325417 :EIG00036: 0.7325417 0.7868529 0.7868529 0.7868529 0.9742338 :EIG00041: 0.9742338 0.9742338 1.0157643 1.0157643 1.0603531 :EIG00046: 1.0603531 1.0603531 1.1732104 1.2533418 1.2533418 :EIG00051: 1.2533418 1.3936183 1.3936183 1.3936183 1.4905973 :EIG00056: 1.5382388 1.5427060 1.5427060 1.5427060 1.8746588 :EIG00061: 1.8746588 2.0495369 2.0495369 2.0495369 2.1079479 :EIG00066: 2.1494576 2.1494576 2.2017708 2.2017708 2.2017708 :EIG00071: 2.3173653 2.3173653 2.3173653 2.4747641 2.4747641 :EIG00076: 2.4747641 2.5105264 2.5105264 2.5434789 2.5434789 :EIG00081: 2.5434789 2.7228448 2.7228448 2.7228448 2.7762390 :EIG00086: 2.8888021 2.8888021 2.8888021 2.9034520 2.9310918 :EIG00091: 2.9310918 2.9310918 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569692 0.599995 2.00000000 :BAN00027: 27 0.572278 0.625324 2.00000000 :BAN00028: 28 0.573175 0.626303 2.00000000 :BAN00029: 29 0.601346 0.684028 2.00000000 :BAN00030: 30 0.614171 0.685013 2.00000000 :BAN00031: 31 0.618025 0.689854 2.00000000 :BAN00032: 32 0.654660 0.722218 2.00000000 :BAN00033: 33 0.671612 0.722218 2.00000000 :BAN00034: 34 0.672186 0.731106 2.00000000 :BAN00035: 35 0.693436 0.738164 2.00000000 :BAN00036: 36 0.693701 0.740998 2.00000000 :BAN00037: 37 0.748494 0.787378 0.00000000 :BAN00038: 38 0.753539 0.788815 0.00000000 :BAN00039: 39 0.777949 0.883862 0.00000000 :BAN00040: 40 0.778496 0.974234 0.00000000 :BAN00041: 41 0.899739 1.152144 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4190 2.5881 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552532 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9161 0.4313 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.254996 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.286725331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0107086054 = 26.2494061496 sum_i Sigma_oo(i)*n(i)/2= 81.4966041393 *n/2= 81.6048987041 :EORB -1.05667249184 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.641 0.000 0.000 -99.641 :1S 001: 1S -513.045234385 Ry :2S 001: 2S -58.977480838 Ry :2PP001: 2P* -50.679035591 Ry :2P 001: 2P -49.761665600 Ry :3S 001: 3S -5.639030689 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.463 0.000 0.000 175.463 :1S 002: 1S -130.050220781 Ry :2S 002: 2S -9.057991649 Ry :2PP002: 2P* -5.859051189 Ry :2P 002: 2P -5.811561549 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245824 0.000000 14883.074724 14889.320548 :RTO002: 2 7.327692 0.000000 1886.295016 1893.622708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0000536 for atom 1 spin 1) 0.0000340 :BIG check (qbig,qrms,qtot) 0.179D-04 0.277D-04 0.340D-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 6.62509 DISTAN 0.0000114 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000084 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8370 Expected 0.1931 Next 0.2457 All 0.8062 :INFO : Bounds 0.130D+00 0.200D+00 0.407D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 2.587 RED 0.837 PRED 0.193 NEXT 0.246 :INFO : DMIXM and Projections 0.130D+00 0.246D+00 :DIRP : |BROYD|= 0.799D-05 |PRATT|= 0.167D-04 ANGLE= 94.8 DEGREES :DIRB : |BROYD|= 0.375D-04 |PRATT|= 0.908D-04 ANGLE= 118.2 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.988 0.000 0.000 11.988 partial forces :FOR002: 2.ATOM 7.491 0.000 0.000 -7.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.921 6.921 6.921 partial forces :FCA002: 2.ATOM -4.325 -4.325 -4.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.921274658 6.921274658 6.921274658 partial forces :FGL002: 2.ATOM -4.324930636 -4.324930636 -4.324930636 partial forces ------- FeSi.scf0 -------- --------- :ITE510:510. 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 = 0.64191E+00 :EFG001: EFG = 2.70648 *10**21 V / m**2 V20 TOT/SRF= 2.34388 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35324 0.00000 0.00000 -1.35324 0.00000 0.00000 0.00000 -1.35324 0.00000 0.00000 -1.35324 0.00000 0.00000 0.00000 2.70648 0.00000 0.00000 2.70648 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 = 0.38457E+00 :EFG002: EFG = -3.09440 *10**21 V / m**2 V20 TOT/SRF= -2.67983 0.05492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54720 0.00000 0.00000 1.54720 0.00000 0.00000 0.00000 1.54720 0.00000 0.00000 1.54720 0.00000 0.00000 0.00000 -3.09440 0.00000 0.00000 -3.09440 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 111.618 0.000 0.000 111.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.962 0.000 0.000 -182.962 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604939E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604939E-03 :DEN : DENSITY INTEGRALS = -5375.736421 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577964 -3.1577964 -3.1577964 -3.1537975 -3.1437016 :EIG00006: -3.1437016 -3.1437016 -3.1400215 -3.1400215 -3.1386625 :EIG00011: -3.1386625 -3.1386625 -0.1816489 0.2045518 0.2045518 :EIG00016: 0.2045518 0.4032910 0.4032910 0.4032910 0.5103448 :EIG00021: 0.5103448 0.5103448 0.5381919 0.5577614 0.5577614 :EIG00026: 0.5743890 0.5743890 0.5743890 0.6180253 0.6180253 :EIG00031: 0.6180253 0.7222183 0.7222183 0.7222183 0.7325418 :EIG00036: 0.7325418 0.7868525 0.7868525 0.7868525 0.9742335 :EIG00041: 0.9742335 0.9742335 1.0157643 1.0157643 1.0603532 :EIG00046: 1.0603532 1.0603532 1.1732104 1.2533419 1.2533419 :EIG00051: 1.2533419 1.3936185 1.3936185 1.3936185 1.4905973 :EIG00056: 1.5382389 1.5427061 1.5427061 1.5427061 1.8746590 :EIG00061: 1.8746590 2.0495369 2.0495369 2.0495369 2.1079477 :EIG00066: 2.1494578 2.1494578 2.2017710 2.2017710 2.2017710 :EIG00071: 2.3173654 2.3173654 2.3173654 2.4747642 2.4747642 :EIG00076: 2.4747642 2.5105266 2.5105266 2.5434790 2.5434790 :EIG00081: 2.5434790 2.7228449 2.7228449 2.7228449 2.7762392 :EIG00086: 2.8888021 2.8888021 2.8888021 2.9034520 2.9310919 :EIG00091: 2.9310919 2.9310919 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569692 0.599995 2.00000000 :BAN00027: 27 0.572278 0.625324 2.00000000 :BAN00028: 28 0.573175 0.626302 2.00000000 :BAN00029: 29 0.601346 0.684028 2.00000000 :BAN00030: 30 0.614171 0.685013 2.00000000 :BAN00031: 31 0.618025 0.689854 2.00000000 :BAN00032: 32 0.654660 0.722218 2.00000000 :BAN00033: 33 0.671612 0.722218 2.00000000 :BAN00034: 34 0.672186 0.731106 2.00000000 :BAN00035: 35 0.693436 0.738164 2.00000000 :BAN00036: 36 0.693701 0.740998 2.00000000 :BAN00037: 37 0.748494 0.787377 0.00000000 :BAN00038: 38 0.753539 0.788814 0.00000000 :BAN00039: 39 0.777949 0.883862 0.00000000 :BAN00040: 40 0.778495 0.974234 0.00000000 :BAN00041: 41 0.899739 1.152144 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4190 2.5881 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552344 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9161 0.4313 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.254991 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.286736082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0107086054 = 26.2494061496 sum_i Sigma_oo(i)*n(i)/2= 81.4966041393 *n/2= 81.6048987041 :EORB -1.05667249184 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.634 0.000 0.000 -99.634 :1S 001: 1S -513.045235500 Ry :2S 001: 2S -58.977481698 Ry :2PP001: 2P* -50.679036489 Ry :2P 001: 2P -49.761666495 Ry :3S 001: 3S -5.639031049 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.471 0.000 0.000 175.471 :1S 002: 1S -130.050220699 Ry :2S 002: 2S -9.057991369 Ry :2PP002: 2P* -5.859050924 Ry :2P 002: 2P -5.811561283 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245823 0.000000 14883.074785 14889.320609 :RTO002: 2 7.327690 0.000000 1886.295006 1893.622696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0000559 for atom 1 spin 1) 0.0000358 :BIG check (qbig,qrms,qtot) 0.186D-04 0.290D-04 0.358D-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 6.62509 DISTAN 0.0000115 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000089 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.271D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0325 Expected 0.2457 Next 0.2347 All 1.0538 :INFO : Bounds 0.123D+00 0.200D+00 0.426D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 2.707 RED 1.032 PRED 0.246 NEXT 0.235 :INFO : DMIXM and Projections 0.123D+00 0.235D+00 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.168D-04 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.323D-04 |PRATT|= 0.910D-04 ANGLE= 101.3 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715856 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.984 0.000 0.000 11.984 partial forces :FOR002: 2.ATOM 7.491 0.000 0.000 -7.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.919 6.919 6.919 partial forces :FCA002: 2.ATOM -4.325 -4.325 -4.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.918965257 6.918965257 6.918965257 partial forces :FGL002: 2.ATOM -4.324930636 -4.324930636 -4.324930636 partial forces ------- FeSi.scf0 -------- --------- :ITE511:511. 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 = 0.64191E+00 :EFG001: EFG = 2.70629 *10**21 V / m**2 V20 TOT/SRF= 2.34372 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35314 0.00000 0.00000 -1.35314 0.00000 0.00000 0.00000 -1.35314 0.00000 0.00000 -1.35314 0.00000 0.00000 0.00000 2.70629 0.00000 0.00000 2.70629 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 = 0.38457E+00 :EFG002: EFG = -3.09444 *10**21 V / m**2 V20 TOT/SRF= -2.67986 0.05492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54722 0.00000 0.00000 1.54722 0.00000 0.00000 0.00000 1.54722 0.00000 0.00000 1.54722 0.00000 0.00000 0.00000 -3.09444 0.00000 0.00000 -3.09444 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 111.640 0.000 0.000 111.640 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.947 0.000 0.000 -182.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604959E-03 :DEN : DENSITY INTEGRALS = -5375.736463 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577949 -3.1577949 -3.1577949 -3.1537960 -3.1437016 :EIG00006: -3.1437016 -3.1437016 -3.1400215 -3.1400215 -3.1386625 :EIG00011: -3.1386625 -3.1386625 -0.1816491 0.2045516 0.2045516 :EIG00016: 0.2045516 0.4032908 0.4032908 0.4032908 0.5103452 :EIG00021: 0.5103452 0.5103452 0.5381925 0.5577617 0.5577617 :EIG00026: 0.5743889 0.5743889 0.5743889 0.6180252 0.6180252 :EIG00031: 0.6180252 0.7222185 0.7222185 0.7222185 0.7325416 :EIG00036: 0.7325416 0.7868531 0.7868531 0.7868531 0.9742339 :EIG00041: 0.9742339 0.9742339 1.0157644 1.0157644 1.0603530 :EIG00046: 1.0603530 1.0603530 1.1732102 1.2533417 1.2533417 :EIG00051: 1.2533417 1.3936182 1.3936182 1.3936182 1.4905973 :EIG00056: 1.5382387 1.5427059 1.5427059 1.5427059 1.8746587 :EIG00061: 1.8746587 2.0495368 2.0495368 2.0495368 2.1079479 :EIG00066: 2.1494576 2.1494576 2.2017708 2.2017708 2.2017708 :EIG00071: 2.3173651 2.3173651 2.3173651 2.4747639 2.4747639 :EIG00076: 2.4747639 2.5105263 2.5105263 2.5434787 2.5434787 :EIG00081: 2.5434787 2.7228446 2.7228446 2.7228446 2.7762388 :EIG00086: 2.8888020 2.8888020 2.8888020 2.9034520 2.9310918 :EIG00091: 2.9310918 2.9310918 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569692 0.599995 2.00000000 :BAN00027: 27 0.572278 0.625325 2.00000000 :BAN00028: 28 0.573175 0.626303 2.00000000 :BAN00029: 29 0.601346 0.684028 2.00000000 :BAN00030: 30 0.614171 0.685013 2.00000000 :BAN00031: 31 0.618025 0.689854 2.00000000 :BAN00032: 32 0.654660 0.722219 2.00000000 :BAN00033: 33 0.671612 0.722219 2.00000000 :BAN00034: 34 0.672186 0.731106 2.00000000 :BAN00035: 35 0.693436 0.738164 2.00000000 :BAN00036: 36 0.693701 0.740999 2.00000000 :BAN00037: 37 0.748494 0.787378 0.00000000 :BAN00038: 38 0.753539 0.788815 0.00000000 :BAN00039: 39 0.777950 0.883862 0.00000000 :BAN00040: 40 0.778496 0.974234 0.00000000 :BAN00041: 41 0.899739 1.152144 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4190 2.5881 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552624 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9161 0.4313 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.254996 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999997 :SUM : SUM OF EIGENVALUES = -51.286723851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0107086054 = 26.2494061496 sum_i Sigma_oo(i)*n(i)/2= 81.4966041393 *n/2= 81.6048987041 :EORB -1.05667249184 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.651 0.000 0.000 -99.651 :1S 001: 1S -513.045234713 Ry :2S 001: 2S -58.977480956 Ry :2PP001: 2P* -50.679035739 Ry :2P 001: 2P -49.761665745 Ry :3S 001: 3S -5.639030550 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.458 0.000 0.000 175.458 :1S 002: 1S -130.050220440 Ry :2S 002: 2S -9.057991641 Ry :2PP002: 2P* -5.859051156 Ry :2P 002: 2P -5.811561517 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245824 0.000000 14883.074699 14889.320523 :RTO002: 2 7.327693 0.000000 1886.295020 1893.622714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0000519 for atom 1 spin 1) 0.0000329 :BIG check (qbig,qrms,qtot) 0.173D-04 0.269D-04 0.329D-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 6.62508 DISTAN 0.0000119 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000086 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0028 Expected 0.2347 Next 0.1715 All 0.9701 :INFO : Bounds 0.127D+00 0.200D+00 0.583D+00 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 2.723 RED 1.003 PRED 0.235 NEXT 0.172 :INFO : DMIXM and Projections 0.127D+00 0.172D+00 :DIRP : |BROYD|= 0.529D-04 |PRATT|= 0.180D-04 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.910D-04 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910853 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366265 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.989 0.000 0.000 11.989 partial forces :FOR002: 2.ATOM 7.489 0.000 0.000 -7.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.922 6.922 6.922 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.921852008 6.921852008 6.921852008 partial forces :FGL002: 2.ATOM -4.323775935 -4.323775935 -4.323775935 partial forces ------- FeSi.scf0 -------- --------- :ITE512:512. 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 = 0.64191E+00 :EFG001: EFG = 2.70626 *10**21 V / m**2 V20 TOT/SRF= 2.34369 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35313 0.00000 0.00000 -1.35313 0.00000 0.00000 0.00000 -1.35313 0.00000 0.00000 -1.35313 0.00000 0.00000 0.00000 2.70626 0.00000 0.00000 2.70626 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 = 0.38457E+00 :EFG002: EFG = -3.09427 *10**21 V / m**2 V20 TOT/SRF= -2.67972 0.05493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54714 0.00000 0.00000 1.54714 0.00000 0.00000 0.00000 1.54714 0.00000 0.00000 1.54714 0.00000 0.00000 0.00000 -3.09427 0.00000 0.00000 -3.09427 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 111.632 0.000 0.000 111.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.913 0.000 0.000 -182.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604845E-03 :DEN : DENSITY INTEGRALS = -5375.736359 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577947 -3.1577947 -3.1577947 -3.1537958 -3.1437012 :EIG00006: -3.1437012 -3.1437012 -3.1400211 -3.1400211 -3.1386621 :EIG00011: -3.1386621 -3.1386621 -0.1816503 0.2045504 0.2045504 :EIG00016: 0.2045504 0.4032895 0.4032895 0.4032895 0.5103447 :EIG00021: 0.5103447 0.5103447 0.5381920 0.5577612 0.5577612 :EIG00026: 0.5743886 0.5743886 0.5743886 0.6180251 0.6180251 :EIG00031: 0.6180251 0.7222183 0.7222183 0.7222183 0.7325417 :EIG00036: 0.7325417 0.7868532 0.7868532 0.7868532 0.9742333 :EIG00041: 0.9742333 0.9742333 1.0157638 1.0157638 1.0603524 :EIG00046: 1.0603524 1.0603524 1.1732090 1.2533406 1.2533406 :EIG00051: 1.2533406 1.3936169 1.3936169 1.3936169 1.4905956 :EIG00056: 1.5382377 1.5427051 1.5427051 1.5427051 1.8746575 :EIG00061: 1.8746575 2.0495357 2.0495357 2.0495357 2.1079476 :EIG00066: 2.1494564 2.1494564 2.2017692 2.2017692 2.2017692 :EIG00071: 2.3173638 2.3173638 2.3173638 2.4747627 2.4747627 :EIG00076: 2.4747627 2.5105249 2.5105249 2.5434775 2.5434775 :EIG00081: 2.5434775 2.7228434 2.7228434 2.7228434 2.7762378 :EIG00086: 2.8888012 2.8888012 2.8888012 2.9034506 2.9310910 :EIG00091: 2.9310910 2.9310910 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569692 0.599995 2.00000000 :BAN00027: 27 0.572278 0.625324 2.00000000 :BAN00028: 28 0.573175 0.626303 2.00000000 :BAN00029: 29 0.601346 0.684028 2.00000000 :BAN00030: 30 0.614171 0.685013 2.00000000 :BAN00031: 31 0.618025 0.689854 2.00000000 :BAN00032: 32 0.654660 0.722218 2.00000000 :BAN00033: 33 0.671612 0.722218 2.00000000 :BAN00034: 34 0.672186 0.731106 2.00000000 :BAN00035: 35 0.693436 0.738164 2.00000000 :BAN00036: 36 0.693701 0.740998 2.00000000 :BAN00037: 37 0.748494 0.787378 0.00000000 :BAN00038: 38 0.753539 0.788815 0.00000000 :BAN00039: 39 0.777950 0.883862 0.00000000 :BAN00040: 40 0.778496 0.974233 0.00000000 :BAN00041: 41 0.899739 1.152143 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4190 2.5881 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552607 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840537 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9161 0.4313 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255025 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000019 :SUM : SUM OF EIGENVALUES = -51.286725137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0107086054 = 26.2494061496 sum_i Sigma_oo(i)*n(i)/2= 81.4966041393 *n/2= 81.6048987041 :EORB -1.05667249184 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.627 0.000 0.000 -99.627 :1S 001: 1S -513.045234884 Ry :2S 001: 2S -58.977480800 Ry :2PP001: 2P* -50.679035636 Ry :2P 001: 2P -49.761665637 Ry :3S 001: 3S -5.639030163 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.424 0.000 0.000 175.424 :1S 002: 1S -130.050222278 Ry :2S 002: 2S -9.057994002 Ry :2PP002: 2P* -5.859053482 Ry :2P 002: 2P -5.811563844 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245824 0.000000 14883.074263 14889.320087 :RTO002: 2 7.327704 0.000000 1886.295109 1893.622813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910853 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366265 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0000472 for atom 1 spin 1) 0.0000281 :BIG check (qbig,qrms,qtot) 0.157D-04 0.240D-04 0.281D-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 6.62501 DISTAN 0.0000093 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000076 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.8327 Expected 0.1715 Next 0.1888 All 0.8762 :INFO : Bounds 0.145D+00 0.200D+00 0.530D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 2.751 RED 0.833 PRED 0.172 NEXT 0.189 :INFO : DMIXM and Projections 0.145D+00 0.189D+00 :DIRP : |BROYD|= 0.115D-04 |PRATT|= 0.163D-04 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.910D-04 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.005 0.000 0.000 12.005 partial forces :FOR002: 2.ATOM 7.489 0.000 0.000 -7.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.931 6.931 6.931 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.931089612 6.931089612 6.931089612 partial forces :FGL002: 2.ATOM -4.323775935 -4.323775935 -4.323775935 partial forces ------- FeSi.scf0 -------- --------- :ITE513:513. 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 = 0.64191E+00 :EFG001: EFG = 2.70626 *10**21 V / m**2 V20 TOT/SRF= 2.34369 0.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35313 0.00000 0.00000 -1.35313 0.00000 0.00000 0.00000 -1.35313 0.00000 0.00000 -1.35313 0.00000 0.00000 0.00000 2.70626 0.00000 0.00000 2.70626 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 = 0.38457E+00 :EFG002: EFG = -3.09424 *10**21 V / m**2 V20 TOT/SRF= -2.67969 0.05493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.54712 0.00000 0.00000 1.54712 0.00000 0.00000 0.00000 1.54712 0.00000 0.00000 1.54712 0.00000 0.00000 0.00000 -3.09424 0.00000 0.00000 -3.09424 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 111.616 0.000 0.000 111.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 182.914 0.000 0.000 -182.914 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1888675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604801E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604801E-03 :DEN : DENSITY INTEGRALS = -5375.736410 (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 -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERY:v0,v0c,v0x -0.84015 0.00000 -0.84015 v5,v5c,v5x -0.84015 0.00000 -0.84015 :VZERX:v0,v0c,v0x 0.14044 0.96519 -0.82475 v5,v5c,v5x 0.14044 0.96519 -0.82475 ------- 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)= -3.1590 E(BOTTOM)= -3.221 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: -3.1577942 -3.1577942 -3.1577942 -3.1537953 -3.1437006 :EIG00006: -3.1437006 -3.1437006 -3.1400204 -3.1400204 -3.1386615 :EIG00011: -3.1386615 -3.1386615 -0.1816506 0.2045501 0.2045501 :EIG00016: 0.2045501 0.4032893 0.4032893 0.4032893 0.5103447 :EIG00021: 0.5103447 0.5103447 0.5381922 0.5577613 0.5577613 :EIG00026: 0.5743889 0.5743889 0.5743889 0.6180253 0.6180253 :EIG00031: 0.6180253 0.7222187 0.7222187 0.7222187 0.7325422 :EIG00036: 0.7325422 0.7868535 0.7868535 0.7868535 0.9742333 :EIG00041: 0.9742333 0.9742333 1.0157639 1.0157639 1.0603525 :EIG00046: 1.0603525 1.0603525 1.1732089 1.2533406 1.2533406 :EIG00051: 1.2533406 1.3936166 1.3936166 1.3936166 1.4905954 :EIG00056: 1.5382375 1.5427049 1.5427049 1.5427049 1.8746573 :EIG00061: 1.8746573 2.0495354 2.0495354 2.0495354 2.1079474 :EIG00066: 2.1494561 2.1494561 2.2017689 2.2017689 2.2017689 :EIG00071: 2.3173636 2.3173636 2.3173636 2.4747625 2.4747625 :EIG00076: 2.4747625 2.5105246 2.5105246 2.5434773 2.5434773 :EIG00081: 2.5434773 2.7228433 2.7228433 2.7228433 2.7762376 :EIG00086: 2.8888010 2.8888010 2.8888010 2.9034503 2.9310907 :EIG00091: 2.9310907 2.9310907 ******************************************************** :KPT : NUMBER OF K-POINTS: 451 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569692 0.599995 2.00000000 :BAN00027: 27 0.572278 0.625325 2.00000000 :BAN00028: 28 0.573175 0.626303 2.00000000 :BAN00029: 29 0.601346 0.684028 2.00000000 :BAN00030: 30 0.614171 0.685013 2.00000000 :BAN00031: 31 0.618025 0.689854 2.00000000 :BAN00032: 32 0.654660 0.722219 2.00000000 :BAN00033: 33 0.671613 0.722219 2.00000000 :BAN00034: 34 0.672186 0.731107 2.00000000 :BAN00035: 35 0.693437 0.738165 2.00000000 :BAN00036: 36 0.693701 0.740999 2.00000000 :BAN00037: 37 0.748495 0.787378 0.00000000 :BAN00038: 38 0.753540 0.788815 0.00000000 :BAN00039: 39 0.777950 0.883862 0.00000000 :BAN00040: 40 0.778496 0.974233 0.00000000 :BAN00041: 41 0.899739 1.152142 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74100 :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 = 0.81425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4442 6.1743 0.0240 2.1531 4.2911 0.0000 1.4190 2.5881 2.1672 0.0000 0.0000 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 -3.1462 0.0001 -3.1443 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: 0.3465 0.2248 0.4658 0.3723 6.1742 0.6287 0.0240 0.5281 :VZZ001: EFG INSIDE SPHERE 1 = 2.552586 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9167 0.1575 0.0137 0.3399 0.5768 0.0000 0.0327 0.0523 0.0725 0.0000 0.0000 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 -3.1498 0.0005 -3.1489 0.0004 -3.1479 0.0002 -3.1472 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: 0.7498 0.2187 0.9161 0.4313 0.1571 0.5680 0.0136 0.5996 :VZZ002: EFG INSIDE SPHERE 2 = -3.255025 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999998 :SUM : SUM OF EIGENVALUES = -51.286720746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.0107086054 = 26.2494061496 sum_i Sigma_oo(i)*n(i)/2= 81.4966041393 *n/2= 81.6048987041 :EORB -1.05667249184 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 99.614 0.000 0.000 -99.614 :1S 001: 1S -513.045233626 Ry :2S 001: 2S -58.977479644 Ry :2PP001: 2P* -50.679034462 Ry :2P 001: 2P -49.761664465 Ry :3S 001: 3S -5.639029498 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 175.424 0.000 0.000 175.424 :1S 002: 1S -130.050222907 Ry :2S 002: 2S -9.057994499 Ry :2PP002: 2P* -5.859053990 Ry :2P 002: 2P -5.811564351 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245825 0.000000 14883.074178 14889.320003 :RTO002: 2 7.327708 0.000000 1886.295125 1893.622833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6664884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6891486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000394 for atom 1 spin 1) 0.0000237 :BIG check (qbig,qrms,qtot) 0.131D-04 0.201D-04 0.237D-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 6.62499 DISTAN 0.0000085 :CHARG: CLM CHARGE TOTAL 0.97755 DISTAN 0.0000065 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.8881 Expected 0.1888 Next 0.1707 All 0.8620 :INFO : Bounds 0.168D+00 0.200D+00 0.586D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 2.773 RED 0.888 PRED 0.189 NEXT 0.171 :INFO : DMIXM and Projections 0.168D+00 0.171D+00 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.174D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.963D-04 |PRATT|= 0.910D-04 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6891514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9910842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.002 0.000 0.000 12.002 partial forces :FOR002: 2.ATOM 7.490 0.000 0.000 -7.490 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.929 6.929 6.929 partial forces :FCA002: 2.ATOM -4.324 -4.324 -4.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.929357561 6.929357561 6.929357561 partial forces :FGL002: 2.ATOM -4.324353285 -4.324353285 -4.324353285 partial forces