------- FeSi.scf0 -------- --------- :ITE017: 17. 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 = 0.64187E+00 :EFG001: EFG = 2.62491 *10**21 V / m**2 V20 TOT/SRF= 2.27324 0.10750 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31245 0.00000 0.00000 -1.31245 0.00000 0.00000 0.00000 -1.31245 0.00000 0.00000 -1.31245 0.00000 0.00000 0.00000 2.62491 0.00000 0.00000 2.62491 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 = 0.38449E+00 :EFG002: EFG = -3.10760 *10**21 V / m**2 V20 TOT/SRF= -2.69126 0.05495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55380 0.00000 0.00000 1.55380 0.00000 0.00000 0.00000 1.55380 0.00000 0.00000 1.55380 0.00000 0.00000 0.00000 -3.10760 0.00000 0.00000 -3.10760 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 109.025 0.000 0.000 109.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.503 0.000 0.000 -180.503 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600260E-03 :DEN : DENSITY INTEGRALS = -5375.791555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96513 -0.82472 v5,v5c,v5x 0.14040 0.96513 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570766 -3.1570766 -3.1570766 -3.1530726 -3.1433206 :EIG00006: -3.1433206 -3.1433206 -3.1396394 -3.1396394 -3.1382771 :EIG00011: -3.1382771 -3.1382771 -0.1816637 0.2045578 0.2045578 :EIG00016: 0.2045578 0.4033370 0.4033370 0.4033370 0.5105869 :EIG00021: 0.5105869 0.5105869 0.5385326 0.5580234 0.5580234 :EIG00026: 0.5746313 0.5746313 0.5746313 0.6181983 0.6181983 :EIG00031: 0.6181983 0.7225533 0.7225533 0.7225533 0.7328158 :EIG00036: 0.7328158 0.7873176 0.7873176 0.7873176 0.9744750 :EIG00041: 0.9744750 0.9744750 1.0159830 1.0159830 1.0604765 :EIG00046: 1.0604765 1.0604765 1.1732773 1.2533998 1.2533998 :EIG00051: 1.2533998 1.3936081 1.3936081 1.3936081 1.4906698 :EIG00056: 1.5382461 1.5427402 1.5427402 1.5427402 1.8746428 :EIG00061: 1.8746428 2.0495686 2.0495686 2.0495686 2.1080231 :EIG00066: 2.1494506 2.1494506 2.2017609 2.2017609 2.2017609 :EIG00071: 2.3173459 2.3173459 2.3173459 2.4747485 2.4747485 :EIG00076: 2.4747485 2.5104994 2.5104994 2.5434801 2.5434801 :EIG00081: 2.5434801 2.7228626 2.7228626 2.7228626 2.7761728 :EIG00086: 2.8888859 2.8888859 2.8888859 2.9035167 2.9311369 :EIG00091: 2.9311370 2.9311370 ******************************************************** :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 0.569956 0.600187 2.00000000 :BAN00027: 27 0.572529 0.625666 2.00000000 :BAN00028: 28 0.573432 0.626650 2.00000000 :BAN00029: 29 0.601580 0.684276 2.00000000 :BAN00030: 30 0.614349 0.685249 2.00000000 :BAN00031: 31 0.618198 0.690158 2.00000000 :BAN00032: 32 0.655037 0.722553 2.00000000 :BAN00033: 33 0.671938 0.722553 2.00000000 :BAN00034: 34 0.672512 0.731382 2.00000000 :BAN00035: 35 0.693870 0.738486 2.00000000 :BAN00036: 36 0.694079 0.741389 2.00000000 :BAN00037: 37 0.748948 0.787752 0.00000000 :BAN00038: 38 0.753973 0.789188 0.00000000 :BAN00039: 39 0.778344 0.884160 0.00000000 :BAN00040: 40 0.778890 0.974475 0.00000000 :BAN00041: 41 0.900027 1.152169 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.)= 0.74139 :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 = 0.81410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4158 2.5844 2.1744 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.435715 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268224 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.260815648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9478075085 = 26.2400639908 sum_i Sigma_oo(i)*n(i)/2= 81.4454263285 *n/2= 81.5553072157 :EORB -1.0605854449 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.794 0.000 0.000 -96.794 :1S 001: 1S -513.044455755 Ry :2S 001: 2S -58.976689235 Ry :2PP001: 2P* -50.678241251 Ry :2P 001: 2P -49.760871590 Ry :3S 001: 3S -5.638508380 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.414 0.000 0.000 173.414 :1S 002: 1S -130.050247364 Ry :2S 002: 2S -9.058036500 Ry :2PP002: 2P* -5.859094991 Ry :2P 002: 2P -5.811605427 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245678 0.000000 14883.068548 14889.314227 :RTO002: 2 7.329150 0.000000 1886.294905 1893.624056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0001026 for atom 1 spin 1) 0.0000800 :BIG check (qbig,qrms,qtot) 0.342D-04 0.588D-04 0.800D-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 6.61807 DISTAN 0.0000438 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000274 :REDuction and DMIX in Broyd: 1.0998 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366445 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.231 0.000 0.000 12.231 partial forces :FOR002: 2.ATOM 7.089 0.000 0.000 -7.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.062 7.062 7.062 partial forces :FCA002: 2.ATOM -4.093 -4.093 -4.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.061570766 7.061570766 7.061570766 partial forces :FGL002: 2.ATOM -4.092835840 -4.092835840 -4.092835840 partial forces ------- FeSi.scf0 -------- --------- :ITE018: 18. 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 = 0.64187E+00 :EFG001: EFG = 2.62401 *10**21 V / m**2 V20 TOT/SRF= 2.27246 0.10749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31200 0.00000 0.00000 -1.31200 0.00000 0.00000 0.00000 -1.31200 0.00000 0.00000 -1.31200 0.00000 0.00000 0.00000 2.62401 0.00000 0.00000 2.62401 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 = 0.38449E+00 :EFG002: EFG = -3.10758 *10**21 V / m**2 V20 TOT/SRF= -2.69124 0.05495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55379 0.00000 0.00000 1.55379 0.00000 0.00000 0.00000 1.55379 0.00000 0.00000 1.55379 0.00000 0.00000 0.00000 -3.10758 0.00000 0.00000 -3.10758 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 109.026 0.000 0.000 109.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.500 0.000 0.000 -180.500 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600267E-03 :DEN : DENSITY INTEGRALS = -5375.791177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96513 -0.82472 v5,v5c,v5x 0.14040 0.96513 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570782 -3.1570782 -3.1570782 -3.1530741 -3.1433255 :EIG00006: -3.1433255 -3.1433255 -3.1396443 -3.1396443 -3.1382819 :EIG00011: -3.1382819 -3.1382819 -0.1816634 0.2045581 0.2045581 :EIG00016: 0.2045581 0.4033366 0.4033366 0.4033366 0.5105862 :EIG00021: 0.5105862 0.5105862 0.5385314 0.5580221 0.5580221 :EIG00026: 0.5746285 0.5746285 0.5746285 0.6181960 0.6181960 :EIG00031: 0.6181960 0.7225506 0.7225506 0.7225506 0.7328115 :EIG00036: 0.7328115 0.7873155 0.7873155 0.7873155 0.9744745 :EIG00041: 0.9744745 0.9744745 1.0159818 1.0159818 1.0604745 :EIG00046: 1.0604745 1.0604745 1.1732768 1.2533989 1.2533989 :EIG00051: 1.2533989 1.3936084 1.3936084 1.3936084 1.4906701 :EIG00056: 1.5382459 1.5427399 1.5427399 1.5427399 1.8746428 :EIG00061: 1.8746428 2.0495688 2.0495688 2.0495688 2.1080235 :EIG00066: 2.1494511 2.1494511 2.2017614 2.2017614 2.2017614 :EIG00071: 2.3173458 2.3173458 2.3173458 2.4747484 2.4747484 :EIG00076: 2.4747484 2.5104999 2.5104999 2.5434798 2.5434798 :EIG00081: 2.5434798 2.7228622 2.7228622 2.7228622 2.7761728 :EIG00086: 2.8888855 2.8888855 2.8888855 2.9035169 2.9311371 :EIG00091: 2.9311371 2.9311371 ******************************************************** :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 0.569953 0.600184 2.00000000 :BAN00027: 27 0.572527 0.625663 2.00000000 :BAN00028: 28 0.573430 0.626648 2.00000000 :BAN00029: 29 0.601577 0.684273 2.00000000 :BAN00030: 30 0.614347 0.685245 2.00000000 :BAN00031: 31 0.618196 0.690154 2.00000000 :BAN00032: 32 0.655035 0.722551 2.00000000 :BAN00033: 33 0.671936 0.722551 2.00000000 :BAN00034: 34 0.672509 0.731378 2.00000000 :BAN00035: 35 0.693868 0.738483 2.00000000 :BAN00036: 36 0.694076 0.741386 2.00000000 :BAN00037: 37 0.748945 0.787750 0.00000000 :BAN00038: 38 0.753971 0.789186 0.00000000 :BAN00039: 39 0.778341 0.884158 0.00000000 :BAN00040: 40 0.778887 0.974474 0.00000000 :BAN00041: 41 0.900025 1.152170 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.)= 0.74139 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4158 2.5844 2.1744 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.436397 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268251 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.260980156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9478075085 = 26.2400639908 sum_i Sigma_oo(i)*n(i)/2= 81.4454263285 *n/2= 81.5553072157 :EORB -1.0605854449 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.792 0.000 0.000 -96.792 :1S 001: 1S -513.044462448 Ry :2S 001: 2S -58.976695396 Ry :2PP001: 2P* -50.678247513 Ry :2P 001: 2P -49.760877843 Ry :3S 001: 3S -5.638512290 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.414 0.000 0.000 173.414 :1S 002: 1S -130.050245629 Ry :2S 002: 2S -9.058034935 Ry :2PP002: 2P* -5.859093416 Ry :2P 002: 2P -5.811603853 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245675 0.000000 14883.068598 14889.314273 :RTO002: 2 7.329130 0.000000 1886.294904 1893.624034 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366445 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000483 :DIS : CHARGE DISTANCE ( 0.0000818 for atom 1 spin 1) 0.0000650 :BIG check (qbig,qrms,qtot) 0.273D-04 0.475D-04 0.650D-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 6.61807 DISTAN 0.0000415 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000251 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9323 Expected 1.0000 Next 0.7029 All 0.9197 :INFO : Bounds 0.272D-01 0.200D+00 0.142D+00 0.272D-01 :DIRM : MEMORY 1/8 RESCALE 3.386 RED 0.932 PRED 1.000 NEXT 0.703 :INFO : DMIXM and Projections 0.272D-01 0.703D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.167D-04 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.581D-04 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714783 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.234 0.000 0.000 12.234 partial forces :FOR002: 2.ATOM 7.086 0.000 0.000 -7.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.063 7.063 7.063 partial forces :FCA002: 2.ATOM -4.091 -4.091 -4.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.063302816 7.063302816 7.063302816 partial forces :FGL002: 2.ATOM -4.091103789 -4.091103789 -4.091103789 partial forces ------- FeSi.scf0 -------- --------- :ITE019: 19. 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 = 0.64186E+00 :EFG001: EFG = 2.61792 *10**21 V / m**2 V20 TOT/SRF= 2.26719 0.10746 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30896 0.00000 0.00000 -1.30896 0.00000 0.00000 0.00000 -1.30896 0.00000 0.00000 -1.30896 0.00000 0.00000 0.00000 2.61792 0.00000 0.00000 2.61792 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 = 0.38450E+00 :EFG002: EFG = -3.10747 *10**21 V / m**2 V20 TOT/SRF= -2.69115 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55373 0.00000 0.00000 1.55373 0.00000 0.00000 0.00000 1.55373 0.00000 0.00000 1.55373 0.00000 0.00000 0.00000 -3.10747 0.00000 0.00000 -3.10747 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 109.030 0.000 0.000 109.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.484 0.000 0.000 -180.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600316E-03 :DEN : DENSITY INTEGRALS = -5375.789051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96513 -0.82472 v5,v5c,v5x 0.14040 0.96513 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570843 -3.1570843 -3.1570843 -3.1530800 -3.1433543 :EIG00006: -3.1433543 -3.1433543 -3.1396731 -3.1396731 -3.1383106 :EIG00011: -3.1383106 -3.1383106 -0.1816610 0.2045597 0.2045597 :EIG00016: 0.2045597 0.4033339 0.4033339 0.4033339 0.5105830 :EIG00021: 0.5105830 0.5105830 0.5385258 0.5580152 0.5580152 :EIG00026: 0.5746120 0.5746120 0.5746120 0.6181823 0.6181823 :EIG00031: 0.6181823 0.7225355 0.7225355 0.7225355 0.7327860 :EIG00036: 0.7327860 0.7873043 0.7873043 0.7873043 0.9744727 :EIG00041: 0.9744727 0.9744727 1.0159751 1.0159751 1.0604630 :EIG00046: 1.0604630 1.0604630 1.1732741 1.2533940 1.2533940 :EIG00051: 1.2533940 1.3936101 1.3936101 1.3936101 1.4906721 :EIG00056: 1.5382450 1.5427384 1.5427384 1.5427384 1.8746431 :EIG00061: 1.8746431 2.0495703 2.0495703 2.0495703 2.1080261 :EIG00066: 2.1494542 2.1494542 2.2017647 2.2017647 2.2017647 :EIG00071: 2.3173455 2.3173455 2.3173455 2.4747477 2.4747477 :EIG00076: 2.4747477 2.5105028 2.5105028 2.5434782 2.5434782 :EIG00081: 2.5434782 2.7228603 2.7228603 2.7228603 2.7761727 :EIG00086: 2.8888831 2.8888831 2.8888831 2.9035182 2.9311380 :EIG00091: 2.9311380 2.9311380 ******************************************************** :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 0.569940 0.600171 2.00000000 :BAN00027: 27 0.572514 0.625651 2.00000000 :BAN00028: 28 0.573416 0.626636 2.00000000 :BAN00029: 29 0.601565 0.684251 2.00000000 :BAN00030: 30 0.614339 0.685222 2.00000000 :BAN00031: 31 0.618182 0.690135 2.00000000 :BAN00032: 32 0.655022 0.722535 2.00000000 :BAN00033: 33 0.671922 0.722535 2.00000000 :BAN00034: 34 0.672495 0.731353 2.00000000 :BAN00035: 35 0.693856 0.738464 2.00000000 :BAN00036: 36 0.694062 0.741372 2.00000000 :BAN00037: 37 0.748930 0.787738 0.00000000 :BAN00038: 38 0.753957 0.789175 0.00000000 :BAN00039: 39 0.778324 0.884149 0.00000000 :BAN00040: 40 0.778870 0.974473 0.00000000 :BAN00041: 41 0.900012 1.152172 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.)= 0.74137 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5845 2.1744 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.441019 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268420 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261911498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9478075085 = 26.2400639908 sum_i Sigma_oo(i)*n(i)/2= 81.4454263285 *n/2= 81.5553072157 :EORB -1.0605854449 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.775 0.000 0.000 -96.775 :1S 001: 1S -513.044500258 Ry :2S 001: 2S -58.976730109 Ry :2PP001: 2P* -50.678282803 Ry :2P 001: 2P -49.760913078 Ry :3S 001: 3S -5.638534393 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.415 0.000 0.000 173.415 :1S 002: 1S -130.050235674 Ry :2S 002: 2S -9.058025824 Ry :2PP002: 2P* -5.859084251 Ry :2P 002: 2P -5.811594692 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245659 0.000000 14883.068874 14889.314533 :RTO002: 2 7.329015 0.000000 1886.294898 1893.623913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0000377 for atom 1 spin 1) 0.0000222 :BIG check (qbig,qrms,qtot) 0.126D-04 0.191D-04 0.222D-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 6.61806 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000166 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6728 Expected 0.7029 Next 0.9255 All 0.6631 :INFO : Bounds 0.410D-01 0.200D+00 0.108D+00 0.410D-01 :DIRM : MEMORY 2/8 RESCALE 3.357 RED 0.673 PRED 0.703 NEXT 0.925 :INFO : DMIXM and Projections 0.410D-01 0.925D+00 :DIRP : |BROYD|= 0.424D-04 |PRATT|= 0.171D-04 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.581D-04 ANGLE= 11.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714819 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.255 0.000 0.000 12.255 partial forces :FOR002: 2.ATOM 7.069 0.000 0.000 -7.069 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.075 7.075 7.075 partial forces :FCA002: 2.ATOM -4.081 -4.081 -4.081 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.075427171 7.075427171 7.075427171 partial forces :FGL002: 2.ATOM -4.081288835 -4.081288835 -4.081288835 partial forces ------- FeSi.scf0 -------- --------- :ITE020: 20. 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 = 0.64186E+00 :EFG001: EFG = 2.61549 *10**21 V / m**2 V20 TOT/SRF= 2.26508 0.10745 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30775 0.00000 0.00000 -1.30775 0.00000 0.00000 0.00000 -1.30775 0.00000 0.00000 -1.30775 0.00000 0.00000 0.00000 2.61549 0.00000 0.00000 2.61549 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 = 0.38450E+00 :EFG002: EFG = -3.10743 *10**21 V / m**2 V20 TOT/SRF= -2.69112 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 -3.10743 0.00000 0.00000 -3.10743 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 109.031 0.000 0.000 109.031 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.483 0.000 0.000 -180.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600345E-03 :DEN : DENSITY INTEGRALS = -5375.789155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570775 -3.1570775 -3.1570775 -3.1530732 -3.1433567 :EIG00006: -3.1433567 -3.1433567 -3.1396755 -3.1396755 -3.1383129 :EIG00011: -3.1383129 -3.1383129 -0.1816606 0.2045601 0.2045601 :EIG00016: 0.2045601 0.4033340 0.4033340 0.4033340 0.5105848 :EIG00021: 0.5105848 0.5105848 0.5385285 0.5580165 0.5580165 :EIG00026: 0.5746109 0.5746109 0.5746109 0.6181811 0.6181811 :EIG00031: 0.6181811 0.7225359 0.7225359 0.7225359 0.7327834 :EIG00036: 0.7327834 0.7873067 0.7873067 0.7873067 0.9744749 :EIG00041: 0.9744749 0.9744749 1.0159759 1.0159759 1.0604618 :EIG00046: 1.0604618 1.0604618 1.1732744 1.2533939 1.2533939 :EIG00051: 1.2533939 1.3936103 1.3936103 1.3936103 1.4906734 :EIG00056: 1.5382451 1.5427383 1.5427383 1.5427383 1.8746429 :EIG00061: 1.8746429 2.0495708 2.0495708 2.0495708 2.1080275 :EIG00066: 2.1494547 2.1494547 2.2017653 2.2017653 2.2017653 :EIG00071: 2.3173453 2.3173453 2.3173453 2.4747475 2.4747475 :EIG00076: 2.4747475 2.5105031 2.5105031 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228601 2.7228601 2.7228601 2.7761721 :EIG00086: 2.8888833 2.8888833 2.8888833 2.9035191 2.9311386 :EIG00091: 2.9311386 2.9311386 ******************************************************** :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 0.569940 0.600171 2.00000000 :BAN00027: 27 0.572513 0.625652 2.00000000 :BAN00028: 28 0.573416 0.626637 2.00000000 :BAN00029: 29 0.601564 0.684248 2.00000000 :BAN00030: 30 0.614339 0.685220 2.00000000 :BAN00031: 31 0.618181 0.690134 2.00000000 :BAN00032: 32 0.655023 0.722536 2.00000000 :BAN00033: 33 0.671923 0.722536 2.00000000 :BAN00034: 34 0.672496 0.731350 2.00000000 :BAN00035: 35 0.693858 0.738463 2.00000000 :BAN00036: 36 0.694063 0.741374 2.00000000 :BAN00037: 37 0.748932 0.787740 0.00000000 :BAN00038: 38 0.753958 0.789176 0.00000000 :BAN00039: 39 0.778325 0.884150 0.00000000 :BAN00040: 40 0.778871 0.974475 0.00000000 :BAN00041: 41 0.900012 1.152172 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.)= 0.74137 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5845 2.1744 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.442895 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268457 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261883428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9478075085 = 26.2400639908 sum_i Sigma_oo(i)*n(i)/2= 81.4454263285 *n/2= 81.5553072157 :EORB -1.0605854449 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.767 0.000 0.000 -96.767 :1S 001: 1S -513.044498960 Ry :2S 001: 2S -58.976728663 Ry :2PP001: 2P* -50.678281362 Ry :2P 001: 2P -49.760911637 Ry :3S 001: 3S -5.638533652 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.421 0.000 0.000 173.421 :1S 002: 1S -130.050235649 Ry :2S 002: 2S -9.058025438 Ry :2PP002: 2P* -5.859083891 Ry :2P 002: 2P -5.811594331 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245662 0.000000 14883.068853 14889.314515 :RTO002: 2 7.329014 0.000000 1886.294902 1893.623916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000331 for atom 1 spin 1) 0.0000200 :BIG check (qbig,qrms,qtot) 0.110D-04 0.169D-04 0.200D-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 6.61805 DISTAN 0.0000241 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000140 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8451 Expected 0.9255 Next 0.1683 All 0.8410 :INFO : Bounds 0.487D-01 0.200D+00 0.594D+00 0.487D-01 :DIRM : MEMORY 3/8 RESCALE 3.338 RED 0.845 PRED 0.925 NEXT 0.168 :INFO : DMIXM and Projections 0.487D-01 0.168D+00 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.172D-04 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.697D-03 |PRATT|= 0.580D-04 ANGLE= 11.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714820 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.264 0.000 0.000 12.264 partial forces :FOR002: 2.ATOM 7.062 0.000 0.000 -7.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.081 7.081 7.081 partial forces :FCA002: 2.ATOM -4.077 -4.077 -4.077 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.080623323 7.080623323 7.080623323 partial forces :FGL002: 2.ATOM -4.077247383 -4.077247383 -4.077247383 partial forces ------- FeSi.scf0 -------- --------- :ITE021: 21. 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 = 0.64186E+00 :EFG001: EFG = 2.60348 *10**21 V / m**2 V20 TOT/SRF= 2.25468 0.10740 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30174 0.00000 0.00000 -1.30174 0.00000 0.00000 0.00000 -1.30174 0.00000 0.00000 -1.30174 0.00000 0.00000 0.00000 2.60348 0.00000 0.00000 2.60348 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 = 0.38450E+00 :EFG002: EFG = -3.10726 *10**21 V / m**2 V20 TOT/SRF= -2.69097 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55363 0.00000 0.00000 1.55363 0.00000 0.00000 0.00000 1.55363 0.00000 0.00000 1.55363 0.00000 0.00000 0.00000 -3.10726 0.00000 0.00000 -3.10726 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 109.030 0.000 0.000 109.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.485 0.000 0.000 -180.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600506E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600506E-03 :DEN : DENSITY INTEGRALS = -5375.789871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570420 -3.1570420 -3.1570420 -3.1530372 -3.1433664 :EIG00006: -3.1433664 -3.1433664 -3.1396852 -3.1396852 -3.1383222 :EIG00011: -3.1383222 -3.1383222 -0.1816591 0.2045621 0.2045621 :EIG00016: 0.2045621 0.4033345 0.4033345 0.4033345 0.5105948 :EIG00021: 0.5105948 0.5105948 0.5385433 0.5580236 0.5580236 :EIG00026: 0.5746067 0.5746067 0.5746067 0.6181758 0.6181758 :EIG00031: 0.6181758 0.7225399 0.7225399 0.7225399 0.7327718 :EIG00036: 0.7327718 0.7873205 0.7873205 0.7873205 0.9744864 :EIG00041: 0.9744864 0.9744864 1.0159804 1.0159804 1.0604567 :EIG00046: 1.0604567 1.0604567 1.1732764 1.2533935 1.2533935 :EIG00051: 1.2533935 1.3936114 1.3936114 1.3936114 1.4906801 :EIG00056: 1.5382457 1.5427380 1.5427380 1.5427380 1.8746420 :EIG00061: 1.8746420 2.0495733 2.0495733 2.0495733 2.1080348 :EIG00066: 2.1494570 2.1494570 2.2017679 2.2017679 2.2017679 :EIG00071: 2.3173445 2.3173445 2.3173445 2.4747463 2.4747463 :EIG00076: 2.4747463 2.5105041 2.5105041 2.5434769 2.5434769 :EIG00081: 2.5434769 2.7228592 2.7228592 2.7228592 2.7761693 :EIG00086: 2.8888849 2.8888849 2.8888849 2.9035233 2.9311414 :EIG00091: 2.9311414 2.9311414 ******************************************************** :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 0.569941 0.600168 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626645 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690131 2.00000000 :BAN00032: 32 0.655031 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731339 2.00000000 :BAN00035: 35 0.693871 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5847 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.452219 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268629 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261650973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9478075085 = 26.2400639908 sum_i Sigma_oo(i)*n(i)/2= 81.4454263285 *n/2= 81.5553072157 :EORB -1.0605854449 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.729 0.000 0.000 -96.729 :1S 001: 1S -513.044489102 Ry :2S 001: 2S -58.976718186 Ry :2PP001: 2P* -50.678270883 Ry :2P 001: 2P -49.760901160 Ry :3S 001: 3S -5.638527756 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.454 0.000 0.000 173.454 :1S 002: 1S -130.050236780 Ry :2S 002: 2S -9.058024524 Ry :2PP002: 2P* -5.859083121 Ry :2P 002: 2P -5.811593554 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245678 0.000000 14883.068719 14889.314397 :RTO002: 2 7.329019 0.000000 1886.294926 1893.623945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000085 for atom 1 spin 1) 0.0000064 :BIG check (qbig,qrms,qtot) 0.284D-05 0.475D-05 0.636D-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 6.61801 DISTAN 0.0000077 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000018 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2444 Expected 0.1683 Next 0.9958 All 0.1529 :INFO : Bounds 0.975D-01 0.200D+00 0.100D+00 0.975D-01 :DIRM : MEMORY 4/8 RESCALE 2.935 RED 0.244 PRED 0.168 NEXT 0.996 :INFO : DMIXM and Projections 0.975D-01 0.996D+00 :DIRP : |BROYD|= 0.999D-05 |PRATT|= 0.964D-05 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.184D-04 |PRATT|= 0.176D-04 ANGLE= 7.2 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.301 0.000 0.000 12.301 partial forces :FOR002: 2.ATOM 7.031 0.000 0.000 -7.031 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.102 7.102 7.102 partial forces :FCA002: 2.ATOM -4.059 -4.059 -4.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.101985282 7.101985282 7.101985282 partial forces :FGL002: 2.ATOM -4.059349526 -4.059349526 -4.059349526 partial forces ------- FeSi.scf0 -------- --------- :ITE022: 22. 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 = 0.64186E+00 :EFG001: EFG = 2.60364 *10**21 V / m**2 V20 TOT/SRF= 2.25482 0.10740 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30182 0.00000 0.00000 -1.30182 0.00000 0.00000 0.00000 -1.30182 0.00000 0.00000 -1.30182 0.00000 0.00000 0.00000 2.60364 0.00000 0.00000 2.60364 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 = 0.38450E+00 :EFG002: EFG = -3.10727 *10**21 V / m**2 V20 TOT/SRF= -2.69098 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55364 0.00000 0.00000 1.55364 0.00000 0.00000 0.00000 1.55364 0.00000 0.00000 1.55364 0.00000 0.00000 0.00000 -3.10727 0.00000 0.00000 -3.10727 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 109.025 0.000 0.000 109.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.496 0.000 0.000 -180.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600531E-03 :DEN : DENSITY INTEGRALS = -5375.789841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570420 -3.1570420 -3.1570420 -3.1530371 -3.1433662 :EIG00006: -3.1433662 -3.1433662 -3.1396851 -3.1396851 -3.1383220 :EIG00011: -3.1383220 -3.1383220 -0.1816592 0.2045620 0.2045620 :EIG00016: 0.2045620 0.4033346 0.4033346 0.4033346 0.5105947 :EIG00021: 0.5105947 0.5105947 0.5385434 0.5580237 0.5580237 :EIG00026: 0.5746069 0.5746069 0.5746069 0.6181759 0.6181759 :EIG00031: 0.6181759 0.7225401 0.7225401 0.7225401 0.7327720 :EIG00036: 0.7327720 0.7873205 0.7873205 0.7873205 0.9744862 :EIG00041: 0.9744862 0.9744862 1.0159804 1.0159804 1.0604567 :EIG00046: 1.0604567 1.0604567 1.1732764 1.2533936 1.2533936 :EIG00051: 1.2533936 1.3936113 1.3936113 1.3936113 1.4906801 :EIG00056: 1.5382457 1.5427379 1.5427379 1.5427379 1.8746419 :EIG00061: 1.8746419 2.0495732 2.0495732 2.0495732 2.1080346 :EIG00066: 2.1494569 2.1494569 2.2017677 2.2017677 2.2017677 :EIG00071: 2.3173445 2.3173445 2.3173445 2.4747463 2.4747463 :EIG00076: 2.4747463 2.5105040 2.5105040 2.5434770 2.5434770 :EIG00081: 2.5434770 2.7228592 2.7228593 2.7228593 2.7761693 :EIG00086: 2.8888849 2.8888849 2.8888849 2.9035232 2.9311412 :EIG00091: 2.9311412 2.9311412 ******************************************************** :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 0.569942 0.600168 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684239 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690131 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731339 2.00000000 :BAN00035: 35 0.693872 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4157 2.5848 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.458906 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: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268679 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261730136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9483432344 = 26.2401725742 sum_i Sigma_oo(i)*n(i)/2= 81.4463435942 *n/2= 81.554366103 :EORB -1.06015126233 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.727 0.000 0.000 -96.727 :1S 001: 1S -513.044489630 Ry :2S 001: 2S -58.976718485 Ry :2PP001: 2P* -50.678271217 Ry :2P 001: 2P -49.760901491 Ry :3S 001: 3S -5.638527644 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.465 0.000 0.000 173.465 :1S 002: 1S -130.050237455 Ry :2S 002: 2S -9.058025026 Ry :2PP002: 2P* -5.859083635 Ry :2P 002: 2P -5.811594067 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245704 0.000000 14883.068724 14889.314428 :RTO002: 2 7.329082 0.000000 1886.294929 1893.624010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0000617 for atom 1 spin 1) 0.0000396 :BIG check (qbig,qrms,qtot) 0.206D-04 0.321D-04 0.396D-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 6.61801 DISTAN 0.0000114 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000100 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 3.9536 Expected 0.9958 Next 0.2201 All 4.5280 :INFO : Bounds 0.487D-01 0.200D+00 0.454D+00 0.487D-01 :DIRM : MEMORY 5/8 RESCALE 3.058 RED 3.954 PRED 0.996 NEXT 0.220 :INFO : DMIXM and Projections 0.487D-01 0.220D+00 :DIRP : |BROYD|= 0.493D-05 |PRATT|= 0.744D-05 ANGLE= 92.4 DEGREES :DIRB : |BROYD|= 0.987D-05 |PRATT|= 0.403D-04 ANGLE= 123.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.298 0.000 0.000 12.298 partial forces :FOR002: 2.ATOM 7.031 0.000 0.000 -7.031 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.100 7.100 7.100 partial forces :FCA002: 2.ATOM -4.059 -4.059 -4.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.100253232 7.100253232 7.100253232 partial forces :FGL002: 2.ATOM -4.059349526 -4.059349526 -4.059349526 partial forces ------- FeSi.scf0 -------- --------- :ITE023: 23. 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 = 0.64186E+00 :EFG001: EFG = 2.60346 *10**21 V / m**2 V20 TOT/SRF= 2.25466 0.10740 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30173 0.00000 0.00000 -1.30173 0.00000 0.00000 0.00000 -1.30173 0.00000 0.00000 -1.30173 0.00000 0.00000 0.00000 2.60346 0.00000 0.00000 2.60346 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 = 0.38450E+00 :EFG002: EFG = -3.10726 *10**21 V / m**2 V20 TOT/SRF= -2.69097 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55363 0.00000 0.00000 1.55363 0.00000 0.00000 0.00000 1.55363 0.00000 0.00000 1.55363 0.00000 0.00000 0.00000 -3.10726 0.00000 0.00000 -3.10726 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 109.028 0.000 0.000 109.028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.490 0.000 0.000 -180.490 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600520E-03 :DEN : DENSITY INTEGRALS = -5375.789872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570416 -3.1570416 -3.1570416 -3.1530368 -3.1433663 :EIG00006: -3.1433663 -3.1433663 -3.1396851 -3.1396851 -3.1383221 :EIG00011: -3.1383221 -3.1383221 -0.1816592 0.2045621 0.2045621 :EIG00016: 0.2045621 0.4033346 0.4033346 0.4033346 0.5105949 :EIG00021: 0.5105949 0.5105949 0.5385435 0.5580237 0.5580237 :EIG00026: 0.5746068 0.5746068 0.5746068 0.6181758 0.6181758 :EIG00031: 0.6181758 0.7225401 0.7225401 0.7225401 0.7327719 :EIG00036: 0.7327719 0.7873207 0.7873207 0.7873207 0.9744864 :EIG00041: 0.9744864 0.9744864 1.0159805 1.0159805 1.0604567 :EIG00046: 1.0604567 1.0604567 1.1732764 1.2533935 1.2533935 :EIG00051: 1.2533935 1.3936114 1.3936114 1.3936114 1.4906802 :EIG00056: 1.5382457 1.5427379 1.5427379 1.5427379 1.8746419 :EIG00061: 1.8746419 2.0495733 2.0495733 2.0495733 2.1080347 :EIG00066: 2.1494569 2.1494569 2.2017678 2.2017678 2.2017678 :EIG00071: 2.3173445 2.3173445 2.3173445 2.4747463 2.4747463 :EIG00076: 2.4747463 2.5105040 2.5105040 2.5434769 2.5434769 :EIG00081: 2.5434770 2.7228592 2.7228592 2.7228592 2.7761693 :EIG00086: 2.8888849 2.8888849 2.8888849 2.9035233 2.9311413 :EIG00091: 2.9311413 2.9311413 ******************************************************** :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 0.569942 0.600168 2.00000000 :BAN00027: 27 0.572514 0.625659 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684239 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690131 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731339 2.00000000 :BAN00035: 35 0.693872 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4157 2.5848 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.459005 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: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268682 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000023 :SUM : SUM OF EIGENVALUES = -51.261709884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9483432344 = 26.2401725742 sum_i Sigma_oo(i)*n(i)/2= 81.4463435942 *n/2= 81.554366103 :EORB -1.06015126233 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.728 0.000 0.000 -96.728 :1S 001: 1S -513.044489116 Ry :2S 001: 2S -58.976718092 Ry :2PP001: 2P* -50.678270804 Ry :2P 001: 2P -49.760901080 Ry :3S 001: 3S -5.638527556 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.459 0.000 0.000 173.459 :1S 002: 1S -130.050237154 Ry :2S 002: 2S -9.058024792 Ry :2PP002: 2P* -5.859083397 Ry :2P 002: 2P -5.811593829 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245705 0.000000 14883.068718 14889.314424 :RTO002: 2 7.329081 0.000000 1886.294928 1893.624009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913746 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97744 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0000588 for atom 1 spin 1) 0.0000381 :BIG check (qbig,qrms,qtot) 0.196D-04 0.307D-04 0.381D-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 6.61801 DISTAN 0.0000115 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000097 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.9899 Expected 0.2201 Next 0.1790 All 0.9768 :INFO : Bounds 0.499D-01 0.200D+00 0.559D+00 0.499D-01 :DIRM : MEMORY 6/8 RESCALE 3.152 RED 0.990 PRED 0.220 NEXT 0.179 :INFO : DMIXM and Projections 0.499D-01 0.179D+00 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.788D-05 ANGLE= 101.0 DEGREES :DIRB : |BROYD|= 0.536D-04 |PRATT|= 0.403D-04 ANGLE= 62.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.300 0.000 0.000 12.300 partial forces :FOR002: 2.ATOM 7.031 0.000 0.000 -7.031 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.101 7.101 7.101 partial forces :FCA002: 2.ATOM -4.059 -4.059 -4.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.101407932 7.101407932 7.101407932 partial forces :FGL002: 2.ATOM -4.059349526 -4.059349526 -4.059349526 partial forces ------- FeSi.scf0 -------- --------- :ITE024: 24. 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 = 0.64186E+00 :EFG001: EFG = 2.60369 *10**21 V / m**2 V20 TOT/SRF= 2.25486 0.10740 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30184 0.00000 0.00000 -1.30184 0.00000 0.00000 0.00000 -1.30184 0.00000 0.00000 -1.30184 0.00000 0.00000 0.00000 2.60369 0.00000 0.00000 2.60369 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 = 0.38450E+00 :EFG002: EFG = -3.10728 *10**21 V / m**2 V20 TOT/SRF= -2.69099 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55364 0.00000 0.00000 1.55364 0.00000 0.00000 0.00000 1.55364 0.00000 0.00000 1.55364 0.00000 0.00000 0.00000 -3.10728 0.00000 0.00000 -3.10728 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 109.018 0.000 0.000 109.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.516 0.000 0.000 -180.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600579E-03 :DEN : DENSITY INTEGRALS = -5375.789514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570440 -3.1570440 -3.1570440 -3.1530391 -3.1433689 :EIG00006: -3.1433689 -3.1433689 -3.1396877 -3.1396877 -3.1383247 :EIG00011: -3.1383247 -3.1383247 -0.1816591 0.2045620 0.2045620 :EIG00016: 0.2045620 0.4033345 0.4033345 0.4033345 0.5105939 :EIG00021: 0.5105939 0.5105939 0.5385423 0.5580227 0.5580227 :EIG00026: 0.5746055 0.5746055 0.5746055 0.6181747 0.6181747 :EIG00031: 0.6181747 0.7225384 0.7225384 0.7225384 0.7327699 :EIG00036: 0.7327699 0.7873188 0.7873188 0.7873188 0.9744854 :EIG00041: 0.9744854 0.9744854 1.0159795 1.0159795 1.0604557 :EIG00046: 1.0604557 1.0604557 1.1732761 1.2533934 1.2533934 :EIG00051: 1.2533934 1.3936115 1.3936115 1.3936115 1.4906800 :EIG00056: 1.5382457 1.5427376 1.5427376 1.5427376 1.8746420 :EIG00061: 1.8746420 2.0495731 2.0495731 2.0495731 2.1080345 :EIG00066: 2.1494571 2.1494571 2.2017678 2.2017678 2.2017678 :EIG00071: 2.3173446 2.3173446 2.3173446 2.4747464 2.4747464 :EIG00076: 2.4747464 2.5105042 2.5105042 2.5434771 2.5434771 :EIG00081: 2.5434771 2.7228592 2.7228592 2.7228592 2.7761695 :EIG00086: 2.8888846 2.8888846 2.8888846 2.9035231 2.9311410 :EIG00091: 2.9311410 2.9311410 ******************************************************** :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 0.569940 0.600167 2.00000000 :BAN00027: 27 0.572513 0.625657 2.00000000 :BAN00028: 28 0.573416 0.626643 2.00000000 :BAN00029: 29 0.601562 0.684237 2.00000000 :BAN00030: 30 0.614339 0.685207 2.00000000 :BAN00031: 31 0.618175 0.690129 2.00000000 :BAN00032: 32 0.655030 0.722538 2.00000000 :BAN00033: 33 0.671926 0.722538 2.00000000 :BAN00034: 34 0.672499 0.731337 2.00000000 :BAN00035: 35 0.693870 0.738460 2.00000000 :BAN00036: 36 0.694068 0.741380 2.00000000 :BAN00037: 37 0.748939 0.787747 0.00000000 :BAN00038: 38 0.753965 0.789184 0.00000000 :BAN00039: 39 0.778327 0.884154 0.00000000 :BAN00040: 40 0.778873 0.974485 0.00000000 :BAN00041: 41 0.900013 1.152175 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.)= 0.74138 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4157 2.5848 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.459049 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268685 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261833363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9483432344 = 26.2401725742 sum_i Sigma_oo(i)*n(i)/2= 81.4463435942 *n/2= 81.554366103 :EORB -1.06015126233 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.722 0.000 0.000 -96.722 :1S 001: 1S -513.044495258 Ry :2S 001: 2S -58.976723421 Ry :2PP001: 2P* -50.678276276 Ry :2P 001: 2P -49.760906539 Ry :3S 001: 3S -5.638530229 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.483 0.000 0.000 173.483 :1S 002: 1S -130.050237637 Ry :2S 002: 2S -9.058024978 Ry :2PP002: 2P* -5.859083602 Ry :2P 002: 2P -5.811594034 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245699 0.000000 14883.068772 14889.314471 :RTO002: 2 7.329072 0.000000 1886.294932 1893.624005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0000473 for atom 1 spin 1) 0.0000302 :BIG check (qbig,qrms,qtot) 0.158D-04 0.245D-04 0.302D-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 6.61802 DISTAN 0.0000119 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000085 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9585 Expected 0.1790 Next 0.0523 All 0.8764 :INFO : Bounds 0.569D-01 0.200D+00 0.191D+01 0.569D-01 :DIRM : MEMORY 7/8 RESCALE 3.202 RED 0.958 PRED 0.179 NEXT 0.052 :INFO : DMIXM and Projections 0.569D-01 0.523D-01 :DIRP : |BROYD|= 0.504D-04 |PRATT|= 0.950D-05 ANGLE= 105.2 DEGREES :DIRB : |BROYD|= 0.851D-04 |PRATT|= 0.403D-04 ANGLE= 84.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.296 0.000 0.000 12.296 partial forces :FOR002: 2.ATOM 7.033 0.000 0.000 -7.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.099 7.099 7.099 partial forces :FCA002: 2.ATOM -4.061 -4.061 -4.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.099098531 7.099098531 7.099098531 partial forces :FGL002: 2.ATOM -4.060504227 -4.060504227 -4.060504227 partial forces ------- FeSi.scf0 -------- --------- :ITE025: 25. 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 = 0.64186E+00 :EFG001: EFG = 2.60456 *10**21 V / m**2 V20 TOT/SRF= 2.25562 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30228 0.00000 0.00000 -1.30228 0.00000 0.00000 0.00000 -1.30228 0.00000 0.00000 -1.30228 0.00000 0.00000 0.00000 2.60456 0.00000 0.00000 2.60456 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 = 0.38450E+00 :EFG002: EFG = -3.10733 *10**21 V / m**2 V20 TOT/SRF= -2.69103 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10733 0.00000 0.00000 -3.10733 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 108.999 0.000 0.000 108.999 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.566 0.000 0.000 -180.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600696E-03 :DEN : DENSITY INTEGRALS = -5375.789575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570426 -3.1570426 -3.1570426 -3.1530377 -3.1433663 :EIG00006: -3.1433663 -3.1433663 -3.1396851 -3.1396851 -3.1383221 :EIG00011: -3.1383221 -3.1383221 -0.1816593 0.2045618 0.2045618 :EIG00016: 0.2045618 0.4033353 0.4033353 0.4033353 0.5105942 :EIG00021: 0.5105942 0.5105942 0.5385435 0.5580238 0.5580238 :EIG00026: 0.5746076 0.5746076 0.5746076 0.6181762 0.6181762 :EIG00031: 0.6181762 0.7225403 0.7225403 0.7225403 0.7327724 :EIG00036: 0.7327724 0.7873202 0.7873202 0.7873202 0.9744855 :EIG00041: 0.9744855 0.9744855 1.0159801 1.0159801 1.0604568 :EIG00046: 1.0604568 1.0604568 1.1732768 1.2533946 1.2533946 :EIG00051: 1.2533946 1.3936114 1.3936114 1.3936114 1.4906799 :EIG00056: 1.5382461 1.5427375 1.5427375 1.5427375 1.8746420 :EIG00061: 1.8746420 2.0495727 2.0495727 2.0495727 2.1080341 :EIG00066: 2.1494568 2.1494568 2.2017673 2.2017673 2.2017673 :EIG00071: 2.3173449 2.3173449 2.3173449 2.4747468 2.4747468 :EIG00076: 2.4747468 2.5105039 2.5105039 2.5434777 2.5434777 :EIG00081: 2.5434777 2.7228597 2.7228597 2.7228597 2.7761698 :EIG00086: 2.8888851 2.8888851 2.8888851 2.9035229 2.9311407 :EIG00091: 2.9311407 2.9311407 ******************************************************** :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 0.569942 0.600168 2.00000000 :BAN00027: 27 0.572515 0.625659 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690132 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693871 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741382 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884155 0.00000000 :BAN00040: 40 0.778875 0.974485 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4157 2.5848 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.458842 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268660 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261726908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9483432344 = 26.2401725742 sum_i Sigma_oo(i)*n(i)/2= 81.4463435942 *n/2= 81.554366103 :EORB -1.06015126233 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.712 0.000 0.000 -96.712 :1S 001: 1S -513.044494131 Ry :2S 001: 2S -58.976721730 Ry :2PP001: 2P* -50.678274666 Ry :2P 001: 2P -49.760904922 Ry :3S 001: 3S -5.638528002 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.530 0.000 0.000 173.530 :1S 002: 1S -130.050241421 Ry :2S 002: 2S -9.058027766 Ry :2PP002: 2P* -5.859086457 Ry :2P 002: 2P -5.811596884 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245695 0.000000 14883.068772 14889.314467 :RTO002: 2 7.329090 0.000000 1886.294946 1893.624037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0000574 for atom 1 spin 1) 0.0000395 :BIG check (qbig,qrms,qtot) 0.191D-04 0.307D-04 0.395D-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 6.61804 DISTAN 0.0000138 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000093 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.1288 Expected 0.0523 Next 0.0416 All 1.1044 :INFO : Bounds 0.516D-01 0.200D+00 0.240D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.236 RED 1.129 PRED 0.052 NEXT 0.042 :INFO : DMIXM and Projections 0.516D-01 0.416D-01 :DIRP : |BROYD|= 0.301D-05 |PRATT|= 0.100D-04 ANGLE= 127.8 DEGREES :DIRB : |BROYD|= 0.585D-05 |PRATT|= 0.404D-04 ANGLE= 97.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.287 0.000 0.000 12.287 partial forces :FOR002: 2.ATOM 7.036 0.000 0.000 -7.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.093902379 7.093902379 7.093902379 partial forces :FGL002: 2.ATOM -4.062236277 -4.062236277 -4.062236277 partial forces ------- FeSi.scf0 -------- --------- :ITE026: 26. 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 = 0.64186E+00 :EFG001: EFG = 2.60464 *10**21 V / m**2 V20 TOT/SRF= 2.25569 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30232 0.00000 0.00000 -1.30232 0.00000 0.00000 0.00000 -1.30232 0.00000 0.00000 -1.30232 0.00000 0.00000 0.00000 2.60464 0.00000 0.00000 2.60464 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 = 0.38450E+00 :EFG002: EFG = -3.10733 *10**21 V / m**2 V20 TOT/SRF= -2.69103 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10733 0.00000 0.00000 -3.10733 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 108.999 0.000 0.000 108.999 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.567 0.000 0.000 -180.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600706E-03 :DEN : DENSITY INTEGRALS = -5375.789598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570424 -3.1570424 -3.1570424 -3.1530376 -3.1433661 :EIG00006: -3.1433661 -3.1433661 -3.1396849 -3.1396849 -3.1383219 :EIG00011: -3.1383219 -3.1383219 -0.1816592 0.2045619 0.2045619 :EIG00016: 0.2045619 0.4033354 0.4033354 0.4033354 0.5105943 :EIG00021: 0.5105943 0.5105943 0.5385436 0.5580239 0.5580239 :EIG00026: 0.5746077 0.5746077 0.5746077 0.6181763 0.6181763 :EIG00031: 0.6181763 0.7225405 0.7225405 0.7225405 0.7327726 :EIG00036: 0.7327726 0.7873203 0.7873203 0.7873203 0.9744855 :EIG00041: 0.9744855 0.9744855 1.0159802 1.0159802 1.0604569 :EIG00046: 1.0604569 1.0604569 1.1732768 1.2533947 1.2533947 :EIG00051: 1.2533947 1.3936115 1.3936115 1.3936115 1.4906800 :EIG00056: 1.5382462 1.5427375 1.5427375 1.5427376 1.8746421 :EIG00061: 1.8746421 2.0495728 2.0495728 2.0495728 2.1080342 :EIG00066: 2.1494569 2.1494569 2.2017673 2.2017673 2.2017673 :EIG00071: 2.3173450 2.3173450 2.3173450 2.4747469 2.4747469 :EIG00076: 2.4747469 2.5105039 2.5105039 2.5434778 2.5434778 :EIG00081: 2.5434778 2.7228598 2.7228598 2.7228598 2.7761699 :EIG00086: 2.8888851 2.8888852 2.8888852 2.9035230 2.9311408 :EIG00091: 2.9311408 2.9311408 ******************************************************** :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 0.569942 0.600169 2.00000000 :BAN00027: 27 0.572515 0.625659 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690132 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693872 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741382 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4157 2.5848 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.458831 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268660 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -51.261706469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9483432344 = 26.2401725742 sum_i Sigma_oo(i)*n(i)/2= 81.4463435942 *n/2= 81.554366103 :EORB -1.06015126233 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.712 0.000 0.000 -96.712 :1S 001: 1S -513.044493765 Ry :2S 001: 2S -58.976721415 Ry :2PP001: 2P* -50.678274343 Ry :2P 001: 2P -49.760904599 Ry :3S 001: 3S -5.638527816 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.531 0.000 0.000 173.531 :1S 002: 1S -130.050241441 Ry :2S 002: 2S -9.058027799 Ry :2PP002: 2P* -5.859086489 Ry :2P 002: 2P -5.811596916 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245696 0.000000 14883.068769 14889.314465 :RTO002: 2 7.329091 0.000000 1886.294946 1893.624038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0000557 for atom 1 spin 1) 0.0000390 :BIG check (qbig,qrms,qtot) 0.186D-04 0.300D-04 0.390D-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 6.61804 DISTAN 0.0000139 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000091 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9951 Expected 0.0416 Next 0.0266 All 0.9832 :INFO : Bounds 0.524D-01 0.200D+00 0.376D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.244 RED 0.995 PRED 0.042 NEXT 0.027 :INFO : DMIXM and Projections 0.524D-01 0.266D-01 :DIRP : |BROYD|= 0.472D-05 |PRATT|= 0.103D-04 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.110D-04 |PRATT|= 0.404D-04 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.287 0.000 0.000 12.287 partial forces :FOR002: 2.ATOM 7.036 0.000 0.000 -7.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.093902379 7.093902379 7.093902379 partial forces :FGL002: 2.ATOM -4.062236277 -4.062236277 -4.062236277 partial forces ------- FeSi.scf0 -------- --------- :ITE027: 27. 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 = 0.64186E+00 :EFG001: EFG = 2.60487 *10**21 V / m**2 V20 TOT/SRF= 2.25588 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30243 0.00000 0.00000 -1.30243 0.00000 0.00000 0.00000 -1.30243 0.00000 0.00000 -1.30243 0.00000 0.00000 0.00000 2.60487 0.00000 0.00000 2.60487 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 = 0.38450E+00 :EFG002: EFG = -3.10734 *10**21 V / m**2 V20 TOT/SRF= -2.69103 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10734 0.00000 0.00000 -3.10734 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 109.001 0.000 0.000 109.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.565 0.000 0.000 -180.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600723E-03 :DEN : DENSITY INTEGRALS = -5375.789622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570428 -3.1570428 -3.1570428 -3.1530380 -3.1433660 :EIG00006: -3.1433660 -3.1433660 -3.1396848 -3.1396848 -3.1383218 :EIG00011: -3.1383218 -3.1383218 -0.1816591 0.2045620 0.2045620 :EIG00016: 0.2045620 0.4033355 0.4033355 0.4033355 0.5105943 :EIG00021: 0.5105943 0.5105943 0.5385435 0.5580239 0.5580239 :EIG00026: 0.5746077 0.5746077 0.5746077 0.6181764 0.6181764 :EIG00031: 0.6181764 0.7225404 0.7225404 0.7225404 0.7327727 :EIG00036: 0.7327727 0.7873202 0.7873202 0.7873202 0.9744856 :EIG00041: 0.9744856 0.9744856 1.0159803 1.0159803 1.0604570 :EIG00046: 1.0604570 1.0604570 1.1732769 1.2533947 1.2533947 :EIG00051: 1.2533947 1.3936116 1.3936116 1.3936116 1.4906801 :EIG00056: 1.5382463 1.5427377 1.5427377 1.5427377 1.8746422 :EIG00061: 1.8746422 2.0495729 2.0495729 2.0495729 2.1080342 :EIG00066: 2.1494570 2.1494570 2.2017675 2.2017675 2.2017675 :EIG00071: 2.3173451 2.3173451 2.3173451 2.4747470 2.4747470 :EIG00076: 2.4747470 2.5105041 2.5105041 2.5434779 2.5434779 :EIG00081: 2.5434779 2.7228599 2.7228599 2.7228599 2.7761700 :EIG00086: 2.8888852 2.8888852 2.8888852 2.9035230 2.9311409 :EIG00091: 2.9311410 2.9311410 ******************************************************** :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 0.569942 0.600169 2.00000000 :BAN00027: 27 0.572515 0.625659 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690132 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693871 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741382 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4157 2.5848 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3725 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.458737 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268661 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261717443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9483432344 = 26.2401725742 sum_i Sigma_oo(i)*n(i)/2= 81.4463435942 *n/2= 81.554366103 :EORB -1.06015126233 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.714 0.000 0.000 -96.714 :1S 001: 1S -513.044493467 Ry :2S 001: 2S -58.976721269 Ry :2PP001: 2P* -50.678274175 Ry :2P 001: 2P -49.760904433 Ry :3S 001: 3S -5.638527877 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.530 0.000 0.000 173.530 :1S 002: 1S -130.050240835 Ry :2S 002: 2S -9.058027442 Ry :2PP002: 2P* -5.859086113 Ry :2P 002: 2P -5.811596541 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245696 0.000000 14883.068766 14889.314462 :RTO002: 2 7.329089 0.000000 1886.294945 1893.624034 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0000572 for atom 1 spin 1) 0.0000394 :BIG check (qbig,qrms,qtot) 0.191D-04 0.306D-04 0.394D-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 6.61804 DISTAN 0.0000139 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000092 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0065 Expected 0.0266 Next 0.0064 All 1.0090 :INFO : Bounds 0.520D-01 0.200D+00 0.157D+02 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.258 RED 1.006 PRED 0.027 NEXT 0.006 :INFO : DMIXM and Projections 0.520D-01 0.636D-02 :DIRP : |BROYD|= 0.708D-05 |PRATT|= 0.103D-04 ANGLE= 105.3 DEGREES :DIRB : |BROYD|= 0.167D-04 |PRATT|= 0.404D-04 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.287 0.000 0.000 12.287 partial forces :FOR002: 2.ATOM 7.035 0.000 0.000 -7.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.093902379 7.093902379 7.093902379 partial forces :FGL002: 2.ATOM -4.061658927 -4.061658927 -4.061658927 partial forces ------- FeSi.scf0 -------- --------- :ITE028: 28. 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 = 0.64186E+00 :EFG001: EFG = 2.60519 *10**21 V / m**2 V20 TOT/SRF= 2.25616 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30260 0.00000 0.00000 -1.30260 0.00000 0.00000 0.00000 -1.30260 0.00000 0.00000 -1.30260 0.00000 0.00000 0.00000 2.60519 0.00000 0.00000 2.60519 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 = 0.38450E+00 :EFG002: EFG = -3.10734 *10**21 V / m**2 V20 TOT/SRF= -2.69104 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10734 0.00000 0.00000 -3.10734 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 109.006 0.000 0.000 109.006 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.562 0.000 0.000 -180.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600746E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600746E-03 :DEN : DENSITY INTEGRALS = -5375.789625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570436 -3.1570436 -3.1570436 -3.1530387 -3.1433662 :EIG00006: -3.1433662 -3.1433662 -3.1396851 -3.1396851 -3.1383220 :EIG00011: -3.1383220 -3.1383220 -0.1816588 0.2045623 0.2045623 :EIG00016: 0.2045623 0.4033355 0.4033355 0.4033355 0.5105943 :EIG00021: 0.5105943 0.5105943 0.5385431 0.5580237 0.5580237 :EIG00026: 0.5746076 0.5746076 0.5746076 0.6181764 0.6181764 :EIG00031: 0.6181764 0.7225401 0.7225401 0.7225401 0.7327725 :EIG00036: 0.7327725 0.7873198 0.7873198 0.7873198 0.9744856 :EIG00041: 0.9744856 0.9744856 1.0159803 1.0159803 1.0604571 :EIG00046: 1.0604571 1.0604571 1.1732770 1.2533947 1.2533947 :EIG00051: 1.2533947 1.3936119 1.3936119 1.3936119 1.4906802 :EIG00056: 1.5382464 1.5427380 1.5427380 1.5427380 1.8746425 :EIG00061: 1.8746425 2.0495732 2.0495732 2.0495732 2.1080344 :EIG00066: 2.1494573 2.1494573 2.2017678 2.2017678 2.2017678 :EIG00071: 2.3173453 2.3173453 2.3173453 2.4747471 2.4747471 :EIG00076: 2.4747471 2.5105044 2.5105044 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228601 2.7228601 2.7228601 2.7761702 :EIG00086: 2.8888854 2.8888854 2.8888854 2.9035232 2.9311412 :EIG00091: 2.9311412 2.9311412 ******************************************************** :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 0.569942 0.600169 2.00000000 :BAN00027: 27 0.572515 0.625658 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690132 2.00000000 :BAN00032: 32 0.655031 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693871 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748940 0.787748 0.00000000 :BAN00038: 38 0.753967 0.789185 0.00000000 :BAN00039: 39 0.778329 0.884155 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5846 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3724 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.447408 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268715 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261340148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9464634746 = 26.2399180843 sum_i Sigma_oo(i)*n(i)/2= 81.4446507835 *n/2= 81.5479184704 :EORB -1.05880833237 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.716 0.000 0.000 -96.716 :1S 001: 1S -513.044493548 Ry :2S 001: 2S -58.976721562 Ry :2PP001: 2P* -50.678274440 Ry :2P 001: 2P -49.760904700 Ry :3S 001: 3S -5.638528301 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.527 0.000 0.000 173.527 :1S 002: 1S -130.050239857 Ry :2S 002: 2S -9.058026818 Ry :2PP002: 2P* -5.859085462 Ry :2P 002: 2P -5.811595891 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245683 0.000000 14883.068764 14889.314446 :RTO002: 2 7.329127 0.000000 1886.294942 1893.624069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000493 for atom 1 spin 1) 0.0000275 :BIG check (qbig,qrms,qtot) 0.164D-04 0.248D-04 0.275D-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 6.61805 DISTAN 0.0000106 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000072 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.7697 Expected 0.0064 Next 0.0421 All 0.7748 :INFO : Bounds 0.671D-01 0.200D+00 0.238D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.281 RED 0.770 PRED 0.006 NEXT 0.042 :INFO : DMIXM and Projections 0.671D-01 0.421D-01 :DIRP : |BROYD|= 0.909D-05 |PRATT|= 0.102D-04 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.196D-04 |PRATT|= 0.404D-04 ANGLE= 98.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712743 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.290 0.000 0.000 12.290 partial forces :FOR002: 2.ATOM 7.035 0.000 0.000 -7.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.096 7.096 7.096 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.095634430 7.095634430 7.095634430 partial forces :FGL002: 2.ATOM -4.061658927 -4.061658927 -4.061658927 partial forces ------- FeSi.scf0 -------- --------- :ITE029: 29. 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 = 0.64186E+00 :EFG001: EFG = 2.60491 *10**21 V / m**2 V20 TOT/SRF= 2.25592 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30246 0.00000 0.00000 -1.30246 0.00000 0.00000 0.00000 -1.30246 0.00000 0.00000 -1.30246 0.00000 0.00000 0.00000 2.60491 0.00000 0.00000 2.60491 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 = 0.38450E+00 :EFG002: EFG = -3.10734 *10**21 V / m**2 V20 TOT/SRF= -2.69103 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10734 0.00000 0.00000 -3.10734 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 109.001 0.000 0.000 109.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.565 0.000 0.000 -180.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600716E-03 :DEN : DENSITY INTEGRALS = -5375.789622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570429 -3.1570429 -3.1570429 -3.1530381 -3.1433659 :EIG00006: -3.1433659 -3.1433659 -3.1396847 -3.1396847 -3.1383217 :EIG00011: -3.1383217 -3.1383217 -0.1816591 0.2045620 0.2045620 :EIG00016: 0.2045620 0.4033355 0.4033355 0.4033355 0.5105943 :EIG00021: 0.5105943 0.5105943 0.5385434 0.5580239 0.5580239 :EIG00026: 0.5746078 0.5746078 0.5746078 0.6181764 0.6181764 :EIG00031: 0.6181764 0.7225405 0.7225405 0.7225405 0.7327728 :EIG00036: 0.7327728 0.7873202 0.7873202 0.7873202 0.9744855 :EIG00041: 0.9744855 0.9744855 1.0159803 1.0159803 1.0604571 :EIG00046: 1.0604571 1.0604571 1.1732769 1.2533947 1.2533947 :EIG00051: 1.2533947 1.3936116 1.3936116 1.3936116 1.4906800 :EIG00056: 1.5382463 1.5427377 1.5427377 1.5427377 1.8746422 :EIG00061: 1.8746422 2.0495729 2.0495729 2.0495729 2.1080342 :EIG00066: 2.1494570 2.1494570 2.2017674 2.2017674 2.2017674 :EIG00071: 2.3173451 2.3173451 2.3173451 2.4747470 2.4747470 :EIG00076: 2.4747470 2.5105040 2.5105040 2.5434779 2.5434779 :EIG00081: 2.5434779 2.7228599 2.7228599 2.7228599 2.7761700 :EIG00086: 2.8888852 2.8888852 2.8888852 2.9035230 2.9311409 :EIG00091: 2.9311409 2.9311409 ******************************************************** :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 0.569942 0.600169 2.00000000 :BAN00027: 27 0.572515 0.625659 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614340 0.685210 2.00000000 :BAN00031: 31 0.618176 0.690132 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693871 0.738463 2.00000000 :BAN00036: 36 0.694070 0.741382 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5846 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3724 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.447469 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268710 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261325194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9464634746 = 26.2399180843 sum_i Sigma_oo(i)*n(i)/2= 81.4446507835 *n/2= 81.5479184704 :EORB -1.05880833237 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.714 0.000 0.000 -96.714 :1S 001: 1S -513.044493410 Ry :2S 001: 2S -58.976721216 Ry :2PP001: 2P* -50.678274121 Ry :2P 001: 2P -49.760904379 Ry :3S 001: 3S -5.638527824 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.529 0.000 0.000 173.529 :1S 002: 1S -130.050240966 Ry :2S 002: 2S -9.058027536 Ry :2PP002: 2P* -5.859086210 Ry :2P 002: 2P -5.811596637 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245682 0.000000 14883.068764 14889.314446 :RTO002: 2 7.329132 0.000000 1886.294945 1893.624076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877077 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000467 for atom 1 spin 1) 0.0000266 :BIG check (qbig,qrms,qtot) 0.156D-04 0.236D-04 0.266D-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 6.61804 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000069 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9970 Expected 0.0421 Next 0.0337 All 0.9632 :INFO : Bounds 0.696D-01 0.200D+00 0.297D+01 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 3.294 RED 0.997 PRED 0.042 NEXT 0.034 :INFO : DMIXM and Projections 0.696D-01 0.337D-01 :DIRP : |BROYD|= 0.596D-05 |PRATT|= 0.110D-04 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.137D-04 |PRATT|= 0.404D-04 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.287 0.000 0.000 12.287 partial forces :FOR002: 2.ATOM 7.036 0.000 0.000 -7.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.093902379 7.093902379 7.093902379 partial forces :FGL002: 2.ATOM -4.062236277 -4.062236277 -4.062236277 partial forces ------- FeSi.scf0 -------- --------- :ITE030: 30. 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 = 0.64186E+00 :EFG001: EFG = 2.60510 *10**21 V / m**2 V20 TOT/SRF= 2.25608 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30255 0.00000 0.00000 -1.30255 0.00000 0.00000 0.00000 -1.30255 0.00000 0.00000 -1.30255 0.00000 0.00000 0.00000 2.60510 0.00000 0.00000 2.60510 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 = 0.38450E+00 :EFG002: EFG = -3.10734 *10**21 V / m**2 V20 TOT/SRF= -2.69104 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10734 0.00000 0.00000 -3.10734 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 109.005 0.000 0.000 109.005 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.562 0.000 0.000 -180.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600735E-03 :DEN : DENSITY INTEGRALS = -5375.789667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570430 -3.1570430 -3.1570430 -3.1530382 -3.1433658 :EIG00006: -3.1433658 -3.1433658 -3.1396846 -3.1396846 -3.1383216 :EIG00011: -3.1383216 -3.1383216 -0.1816589 0.2045622 0.2045622 :EIG00016: 0.2045622 0.4033355 0.4033355 0.4033355 0.5105944 :EIG00021: 0.5105944 0.5105944 0.5385434 0.5580239 0.5580239 :EIG00026: 0.5746078 0.5746078 0.5746078 0.6181765 0.6181765 :EIG00031: 0.6181765 0.7225405 0.7225405 0.7225405 0.7327729 :EIG00036: 0.7327729 0.7873202 0.7873202 0.7873202 0.9744857 :EIG00041: 0.9744857 0.9744857 1.0159804 1.0159804 1.0604572 :EIG00046: 1.0604572 1.0604572 1.1732770 1.2533948 1.2533948 :EIG00051: 1.2533948 1.3936118 1.3936118 1.3936118 1.4906802 :EIG00056: 1.5382464 1.5427379 1.5427379 1.5427379 1.8746424 :EIG00061: 1.8746424 2.0495731 2.0495731 2.0495731 2.1080344 :EIG00066: 2.1494572 2.1494572 2.2017677 2.2017677 2.2017677 :EIG00071: 2.3173452 2.3173452 2.3173452 2.4747471 2.4747471 :EIG00076: 2.4747471 2.5105042 2.5105042 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228601 2.7228601 2.7228601 2.7761701 :EIG00086: 2.8888854 2.8888854 2.8888854 2.9035232 2.9311411 :EIG00091: 2.9311411 2.9311411 ******************************************************** :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 0.569942 0.600169 2.00000000 :BAN00027: 27 0.572515 0.625659 2.00000000 :BAN00028: 28 0.573418 0.626645 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614340 0.685210 2.00000000 :BAN00031: 31 0.618177 0.690132 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693871 0.738463 2.00000000 :BAN00036: 36 0.694070 0.741382 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5846 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3724 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.447433 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268713 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000010 :SUM : SUM OF EIGENVALUES = -51.261312778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9464634746 = 26.2399180843 sum_i Sigma_oo(i)*n(i)/2= 81.4446507835 *n/2= 81.5479184704 :EORB -1.05880833237 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.716 0.000 0.000 -96.716 :1S 001: 1S -513.044492771 Ry :2S 001: 2S -58.976720791 Ry :2PP001: 2P* -50.678273664 Ry :2P 001: 2P -49.760903925 Ry :3S 001: 3S -5.638527782 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.526 0.000 0.000 173.526 :1S 002: 1S -130.050240237 Ry :2S 002: 2S -9.058027087 Ry :2PP002: 2P* -5.859085740 Ry :2P 002: 2P -5.811596168 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245683 0.000000 14883.068759 14889.314442 :RTO002: 2 7.329130 0.000000 1886.294943 1893.624073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0000478 for atom 1 spin 1) 0.0000271 :BIG check (qbig,qrms,qtot) 0.159D-04 0.241D-04 0.271D-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 6.61805 DISTAN 0.0000107 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000070 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9975 Expected 0.0337 Next 0.4019 All 1.0161 :INFO : Bounds 0.685D-01 0.200D+00 0.249D+00 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 3.609 RED 0.997 PRED 0.034 NEXT 0.402 :INFO : DMIXM and Projections 0.685D-01 0.402D+00 :DIRP : |BROYD|= 0.449D-04 |PRATT|= 0.116D-04 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.950D-04 |PRATT|= 0.407D-04 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.289 0.000 0.000 12.289 partial forces :FOR002: 2.ATOM 7.036 0.000 0.000 -7.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.095 7.095 7.095 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.095057079 7.095057079 7.095057079 partial forces :FGL002: 2.ATOM -4.062236277 -4.062236277 -4.062236277 partial forces ------- FeSi.scf0 -------- --------- :ITE031: 31. 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 = 0.64186E+00 :EFG001: EFG = 2.60637 *10**21 V / m**2 V20 TOT/SRF= 2.25718 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30318 0.00000 0.00000 -1.30318 0.00000 0.00000 0.00000 -1.30318 0.00000 0.00000 -1.30318 0.00000 0.00000 0.00000 2.60637 0.00000 0.00000 2.60637 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 = 0.38450E+00 :EFG002: EFG = -3.10735 *10**21 V / m**2 V20 TOT/SRF= -2.69104 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10735 0.00000 0.00000 -3.10735 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 109.038 0.000 0.000 109.038 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.519 0.000 0.000 -180.519 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600795E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600795E-03 :DEN : DENSITY INTEGRALS = -5375.789963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570451 -3.1570451 -3.1570451 -3.1530403 -3.1433657 :EIG00006: -3.1433657 -3.1433657 -3.1396846 -3.1396846 -3.1383216 :EIG00011: -3.1383216 -3.1383216 -0.1816575 0.2045637 0.2045637 :EIG00016: 0.2045637 0.4033358 0.4033358 0.4033358 0.5105949 :EIG00021: 0.5105949 0.5105949 0.5385425 0.5580238 0.5580238 :EIG00026: 0.5746075 0.5746075 0.5746075 0.6181770 0.6181770 :EIG00031: 0.6181770 0.7225399 0.7225399 0.7225399 0.7327729 :EIG00036: 0.7327729 0.7873195 0.7873195 0.7873195 0.9744866 :EIG00041: 0.9744866 0.9744866 1.0159811 1.0159811 1.0604582 :EIG00046: 1.0604582 1.0604582 1.1732775 1.2533948 1.2533948 :EIG00051: 1.2533948 1.3936131 1.3936131 1.3936131 1.4906812 :EIG00056: 1.5382471 1.5427397 1.5427397 1.5427397 1.8746437 :EIG00061: 1.8746437 2.0495748 2.0495748 2.0495748 2.1080357 :EIG00066: 2.1494588 2.1494588 2.2017695 2.2017695 2.2017695 :EIG00071: 2.3173462 2.3173462 2.3173462 2.4747479 2.4747479 :EIG00076: 2.4747479 2.5105059 2.5105059 2.5434787 2.5434787 :EIG00081: 2.5434787 2.7228610 2.7228610 2.7228610 2.7761711 :EIG00086: 2.8888863 2.8888863 2.8888863 2.9035242 2.9311428 :EIG00091: 2.9311428 2.9311428 ******************************************************** :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 0.569942 0.600169 2.00000000 :BAN00027: 27 0.572515 0.625658 2.00000000 :BAN00028: 28 0.573418 0.626644 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614341 0.685210 2.00000000 :BAN00031: 31 0.618177 0.690132 2.00000000 :BAN00032: 32 0.655031 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693871 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748940 0.787748 0.00000000 :BAN00038: 38 0.753967 0.789185 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778875 0.974487 0.00000000 :BAN00041: 41 0.900015 1.152177 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5846 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3724 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.446956 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: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268737 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261328225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9464634746 = 26.2399180843 sum_i Sigma_oo(i)*n(i)/2= 81.4446507835 *n/2= 81.5479184704 :EORB -1.05880833237 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.735 0.000 0.000 -96.735 :1S 001: 1S -513.044488853 Ry :2S 001: 2S -58.976718573 Ry :2PP001: 2P* -50.678271190 Ry :2P 001: 2P -49.760901474 Ry :3S 001: 3S -5.638528405 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.488 0.000 0.000 173.488 :1S 002: 1S -130.050233474 Ry :2S 002: 2S -9.058022740 Ry :2PP002: 2P* -5.859081216 Ry :2P 002: 2P -5.811591653 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245691 0.000000 14883.068713 14889.314404 :RTO002: 2 7.329110 0.000000 1886.294924 1893.624034 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6649915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914557 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0000509 for atom 1 spin 1) 0.0000279 :BIG check (qbig,qrms,qtot) 0.170D-04 0.256D-04 0.279D-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 6.61807 DISTAN 0.0000079 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000074 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9133 Expected 0.4019 Next 0.3139 All 1.0396 :INFO : Bounds 0.659D-01 0.200D+00 0.319D+00 0.659D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 0.913 PRED 0.402 NEXT 0.314 :INFO : DMIXM and Projections 0.659D-01 0.314D+00 :DIRP : |BROYD|= 0.233D-04 |PRATT|= 0.822D-05 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.505D-04 |PRATT|= 0.407D-04 ANGLE= 79.3 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.303 0.000 0.000 12.303 partial forces :FOR002: 2.ATOM 7.031 0.000 0.000 -7.031 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.103 7.103 7.103 partial forces :FCA002: 2.ATOM -4.059 -4.059 -4.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.103139983 7.103139983 7.103139983 partial forces :FGL002: 2.ATOM -4.059349526 -4.059349526 -4.059349526 partial forces ------- FeSi.scf0 -------- --------- :ITE032: 32. 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 = 0.64186E+00 :EFG001: EFG = 2.60672 *10**21 V / m**2 V20 TOT/SRF= 2.25749 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30336 0.00000 0.00000 -1.30336 0.00000 0.00000 0.00000 -1.30336 0.00000 0.00000 -1.30336 0.00000 0.00000 0.00000 2.60672 0.00000 0.00000 2.60672 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 = 0.38450E+00 :EFG002: EFG = -3.10737 *10**21 V / m**2 V20 TOT/SRF= -2.69106 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55369 0.00000 0.00000 1.55369 0.00000 0.00000 0.00000 1.55369 0.00000 0.00000 1.55369 0.00000 0.00000 0.00000 -3.10737 0.00000 0.00000 -3.10737 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 109.043 0.000 0.000 109.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.506 0.000 0.000 -180.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600734E-03 :DEN : DENSITY INTEGRALS = -5375.789976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570465 -3.1570465 -3.1570465 -3.1530417 -3.1433659 :EIG00006: -3.1433659 -3.1433659 -3.1396847 -3.1396847 -3.1383217 :EIG00011: -3.1383217 -3.1383217 -0.1816573 0.2045639 0.2045639 :EIG00016: 0.2045639 0.4033358 0.4033358 0.4033358 0.5105946 :EIG00021: 0.5105946 0.5105946 0.5385418 0.5580235 0.5580235 :EIG00026: 0.5746073 0.5746073 0.5746073 0.6181770 0.6181770 :EIG00031: 0.6181770 0.7225394 0.7225394 0.7225394 0.7327728 :EIG00036: 0.7327728 0.7873189 0.7873189 0.7873189 0.9744864 :EIG00041: 0.9744864 0.9744864 1.0159810 1.0159810 1.0604583 :EIG00046: 1.0604583 1.0604583 1.1732775 1.2533947 1.2533947 :EIG00051: 1.2533947 1.3936133 1.3936133 1.3936133 1.4906812 :EIG00056: 1.5382471 1.5427400 1.5427400 1.5427400 1.8746440 :EIG00061: 1.8746440 2.0495750 2.0495750 2.0495750 2.1080357 :EIG00066: 2.1494590 2.1494590 2.2017698 2.2017698 2.2017698 :EIG00071: 2.3173464 2.3173464 2.3173464 2.4747481 2.4747481 :EIG00076: 2.4747481 2.5105062 2.5105062 2.5434788 2.5434788 :EIG00081: 2.5434788 2.7228611 2.7228611 2.7228611 2.7761713 :EIG00086: 2.8888863 2.8888863 2.8888863 2.9035243 2.9311431 :EIG00091: 2.9311431 2.9311431 ******************************************************** :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 0.569941 0.600169 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626644 2.00000000 :BAN00029: 29 0.601564 0.684240 2.00000000 :BAN00030: 30 0.614341 0.685210 2.00000000 :BAN00031: 31 0.618177 0.690131 2.00000000 :BAN00032: 32 0.655031 0.722539 2.00000000 :BAN00033: 33 0.671927 0.722539 2.00000000 :BAN00034: 34 0.672500 0.731340 2.00000000 :BAN00035: 35 0.693870 0.738462 2.00000000 :BAN00036: 36 0.694069 0.741380 2.00000000 :BAN00037: 37 0.748939 0.787748 0.00000000 :BAN00038: 38 0.753966 0.789185 0.00000000 :BAN00039: 39 0.778328 0.884156 0.00000000 :BAN00040: 40 0.778874 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152177 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5846 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3724 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.446691 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268739 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261350082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9464634746 = 26.2399180843 sum_i Sigma_oo(i)*n(i)/2= 81.4446507835 *n/2= 81.5479184704 :EORB -1.05880833237 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.738 0.000 0.000 -96.738 :1S 001: 1S -513.044489201 Ry :2S 001: 2S -58.976718933 Ry :2PP001: 2P* -50.678271544 Ry :2P 001: 2P -49.760901829 Ry :3S 001: 3S -5.638528966 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.474 0.000 0.000 173.474 :1S 002: 1S -130.050231834 Ry :2S 002: 2S -9.058021522 Ry :2PP002: 2P* -5.859079970 Ry :2P 002: 2P -5.811590409 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245692 0.000000 14883.068706 14889.314398 :RTO002: 2 7.329104 0.000000 1886.294921 1893.624024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6649843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000537 for atom 1 spin 1) 0.0000302 :BIG check (qbig,qrms,qtot) 0.179D-04 0.271D-04 0.302D-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 6.61807 DISTAN 0.0000069 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000078 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9680 Expected 0.3139 Next 0.0784 All 1.0432 :INFO : Bounds 0.632D-01 0.200D+00 0.128D+01 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 3.663 RED 0.968 PRED 0.314 NEXT 0.078 :INFO : DMIXM and Projections 0.632D-01 0.784D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.701D-05 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.407D-04 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.305 0.000 0.000 12.305 partial forces :FOR002: 2.ATOM 7.032 0.000 0.000 -7.032 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.104 7.104 7.104 partial forces :FCA002: 2.ATOM -4.060 -4.060 -4.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.104294683 7.104294683 7.104294683 partial forces :FGL002: 2.ATOM -4.059926876 -4.059926876 -4.059926876 partial forces ------- FeSi.scf0 -------- --------- :ITE033: 33. 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 = 0.64186E+00 :EFG001: EFG = 2.60608 *10**21 V / m**2 V20 TOT/SRF= 2.25693 0.10742 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30304 0.00000 0.00000 -1.30304 0.00000 0.00000 0.00000 -1.30304 0.00000 0.00000 -1.30304 0.00000 0.00000 0.00000 2.60608 0.00000 0.00000 2.60608 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 = 0.38450E+00 :EFG002: EFG = -3.10745 *10**21 V / m**2 V20 TOT/SRF= -2.69113 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 -3.10745 0.00000 0.00000 -3.10745 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 109.018 0.000 0.000 109.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.499 0.000 0.000 -180.499 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889706E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600289E-03 :DEN : DENSITY INTEGRALS = -5375.789588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570499 -3.1570499 -3.1570499 -3.1530452 -3.1433667 :EIG00006: -3.1433667 -3.1433667 -3.1396856 -3.1396856 -3.1383226 :EIG00011: -3.1383226 -3.1383226 -0.1816587 0.2045624 0.2045624 :EIG00016: 0.2045624 0.4033348 0.4033348 0.4033348 0.5105926 :EIG00021: 0.5105926 0.5105926 0.5385401 0.5580218 0.5580218 :EIG00026: 0.5746067 0.5746067 0.5746067 0.6181761 0.6181761 :EIG00031: 0.6181761 0.7225380 0.7225380 0.7225380 0.7327722 :EIG00036: 0.7327722 0.7873166 0.7873166 0.7873166 0.9744842 :EIG00041: 0.9744842 0.9744842 1.0159794 1.0159794 1.0604572 :EIG00046: 1.0604572 1.0604572 1.1732765 1.2533939 1.2533939 :EIG00051: 1.2533939 1.3936119 1.3936119 1.3936119 1.4906797 :EIG00056: 1.5382461 1.5427386 1.5427386 1.5427386 1.8746429 :EIG00061: 1.8746429 2.0495735 2.0495735 2.0495735 2.1080338 :EIG00066: 2.1494575 2.1494575 2.2017683 2.2017683 2.2017683 :EIG00071: 2.3173455 2.3173455 2.3173455 2.4747473 2.4747473 :EIG00076: 2.4747473 2.5105049 2.5105049 2.5434779 2.5434779 :EIG00081: 2.5434779 2.7228601 2.7228601 2.7228601 2.7761708 :EIG00086: 2.8888850 2.8888850 2.8888850 2.9035229 2.9311413 :EIG00091: 2.9311413 2.9311413 ******************************************************** :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 0.569940 0.600168 2.00000000 :BAN00027: 27 0.572513 0.625656 2.00000000 :BAN00028: 28 0.573416 0.626642 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614339 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690130 2.00000000 :BAN00032: 32 0.655029 0.722538 2.00000000 :BAN00033: 33 0.671925 0.722538 2.00000000 :BAN00034: 34 0.672498 0.731339 2.00000000 :BAN00035: 35 0.693868 0.738461 2.00000000 :BAN00036: 36 0.694068 0.741379 2.00000000 :BAN00037: 37 0.748938 0.787746 0.00000000 :BAN00038: 38 0.753964 0.789183 0.00000000 :BAN00039: 39 0.778327 0.884154 0.00000000 :BAN00040: 40 0.778873 0.974484 0.00000000 :BAN00041: 41 0.900013 1.152175 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.)= 0.74138 :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 = 0.81408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4158 2.5846 2.1743 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3724 6.1747 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.446220 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268716 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261453797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9464634746 = 26.2399180843 sum_i Sigma_oo(i)*n(i)/2= 81.4446507835 *n/2= 81.5479184704 :EORB -1.05880833237 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.722 0.000 0.000 -96.722 :1S 001: 1S -513.044496627 Ry :2S 001: 2S -58.976723913 Ry :2PP001: 2P* -50.678276869 Ry :2P 001: 2P -49.760907123 Ry :3S 001: 3S -5.638530783 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.458 0.000 0.000 173.458 :1S 002: 1S -130.050234175 Ry :2S 002: 2S -9.058022182 Ry :2PP002: 2P* -5.859080770 Ry :2P 002: 2P -5.811591205 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245688 0.000000 14883.068734 14889.314422 :RTO002: 2 7.329104 0.000000 1886.294932 1893.624036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6649800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000093 :DIS : CHARGE DISTANCE ( 0.0000574 for atom 1 spin 1) 0.0000333 :BIG check (qbig,qrms,qtot) 0.191D-04 0.291D-04 0.333D-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 6.61800 DISTAN 0.0000080 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000085 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.1208 Expected 0.0784 Next 0.0648 All 1.0916 :INFO : Bounds 0.579D-01 0.200D+00 0.154D+01 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 1.121 PRED 0.078 NEXT 0.065 :INFO : DMIXM and Projections 0.579D-01 0.648D-01 :DIRP : |BROYD|= 0.549D-05 |PRATT|= 0.753D-05 ANGLE= 98.8 DEGREES :DIRB : |BROYD|= 0.764D-05 |PRATT|= 0.408D-04 ANGLE= 78.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.296 0.000 0.000 12.296 partial forces :FOR002: 2.ATOM 7.041 0.000 0.000 -7.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.099 7.099 7.099 partial forces :FCA002: 2.ATOM -4.065 -4.065 -4.065 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.099098531 7.099098531 7.099098531 partial forces :FGL002: 2.ATOM -4.065123028 -4.065123028 -4.065123028 partial forces ------- FeSi.scf0 -------- --------- :ITE034: 34. 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 = 0.64186E+00 :EFG001: EFG = 2.60593 *10**21 V / m**2 V20 TOT/SRF= 2.25681 0.10742 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30297 0.00000 0.00000 -1.30297 0.00000 0.00000 0.00000 -1.30297 0.00000 0.00000 -1.30297 0.00000 0.00000 0.00000 2.60593 0.00000 0.00000 2.60593 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 = 0.38450E+00 :EFG002: EFG = -3.10744 *10**21 V / m**2 V20 TOT/SRF= -2.69113 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 -3.10744 0.00000 0.00000 -3.10744 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 109.020 0.000 0.000 109.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.496 0.000 0.000 -180.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600271E-03 :DEN : DENSITY INTEGRALS = -5375.789589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570497 -3.1570497 -3.1570497 -3.1530450 -3.1433668 :EIG00006: -3.1433668 -3.1433668 -3.1396857 -3.1396857 -3.1383227 :EIG00011: -3.1383227 -3.1383227 -0.1816587 0.2045623 0.2045623 :EIG00016: 0.2045623 0.4033347 0.4033347 0.4033347 0.5105926 :EIG00021: 0.5105926 0.5105926 0.5385402 0.5580218 0.5580218 :EIG00026: 0.5746067 0.5746067 0.5746067 0.6181760 0.6181760 :EIG00031: 0.6181760 0.7225379 0.7225379 0.7225379 0.7327721 :EIG00036: 0.7327721 0.7873167 0.7873167 0.7873167 0.9744842 :EIG00041: 0.9744842 0.9744842 1.0159793 1.0159793 1.0604571 :EIG00046: 1.0604571 1.0604571 1.1732764 1.2533938 1.2533938 :EIG00051: 1.2533938 1.3936118 1.3936118 1.3936118 1.4906796 :EIG00056: 1.5382460 1.5427386 1.5427386 1.5427386 1.8746428 :EIG00061: 1.8746428 2.0495734 2.0495734 2.0495734 2.1080338 :EIG00066: 2.1494574 2.1494574 2.2017682 2.2017682 2.2017682 :EIG00071: 2.3173454 2.3173454 2.3173454 2.4747472 2.4747472 :EIG00076: 2.4747472 2.5105048 2.5105048 2.5434778 2.5434778 :EIG00081: 2.5434778 2.7228600 2.7228600 2.7228600 2.7761707 :EIG00086: 2.8888849 2.8888849 2.8888849 2.9035229 2.9311412 :EIG00091: 2.9311412 2.9311412 ******************************************************** :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 0.569940 0.600168 2.00000000 :BAN00027: 27 0.572513 0.625656 2.00000000 :BAN00028: 28 0.573416 0.626642 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614339 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690130 2.00000000 :BAN00032: 32 0.655029 0.722538 2.00000000 :BAN00033: 33 0.671925 0.722538 2.00000000 :BAN00034: 34 0.672498 0.731339 2.00000000 :BAN00035: 35 0.693868 0.738461 2.00000000 :BAN00036: 36 0.694068 0.741379 2.00000000 :BAN00037: 37 0.748938 0.787746 0.00000000 :BAN00038: 38 0.753964 0.789183 0.00000000 :BAN00039: 39 0.778327 0.884154 0.00000000 :BAN00040: 40 0.778873 0.974484 0.00000000 :BAN00041: 41 0.900013 1.152175 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4159 2.5846 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.449035 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268323 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261914913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9503392818 = 26.2404540146 sum_i Sigma_oo(i)*n(i)/2= 81.4479782305 *n/2= 81.556996864 :EORB -1.06033786471 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.723 0.000 0.000 -96.723 :1S 001: 1S -513.044496472 Ry :2S 001: 2S -58.976723807 Ry :2PP001: 2P* -50.678276755 Ry :2P 001: 2P -49.760907010 Ry :3S 001: 3S -5.638530778 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.456 0.000 0.000 173.456 :1S 002: 1S -130.050234216 Ry :2S 002: 2S -9.058022200 Ry :2PP002: 2P* -5.859080791 Ry :2P 002: 2P -5.811591226 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245720 0.000000 14883.068732 14889.314451 :RTO002: 2 7.329071 0.000000 1886.294932 1893.624003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000326 :DIS : CHARGE DISTANCE ( 0.0001132 for atom 1 spin 1) 0.0000729 :BIG check (qbig,qrms,qtot) 0.377D-04 0.589D-04 0.729D-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 6.61800 DISTAN 0.0000139 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000159 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.8109 Expected 0.0648 Next 0.0324 All 1.8653 :INFO : Bounds 0.310D-01 0.200D+00 0.309D+01 0.310D-01 :DIRM : MEMORY 8/8 RESCALE 3.831 RED 1.811 PRED 0.065 NEXT 0.032 :INFO : DMIXM and Projections 0.310D-01 0.324D-01 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.725D-05 ANGLE= 53.9 DEGREES :DIRB : |BROYD|= 0.147D-04 |PRATT|= 0.408D-04 ANGLE= 84.6 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.297 0.000 0.000 12.297 partial forces :FOR002: 2.ATOM 7.040 0.000 0.000 -7.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.100 7.100 7.100 partial forces :FCA002: 2.ATOM -4.065 -4.065 -4.065 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.099675881 7.099675881 7.099675881 partial forces :FGL002: 2.ATOM -4.064545678 -4.064545678 -4.064545678 partial forces ------- FeSi.scf0 -------- --------- :ITE035: 35. 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 = 0.64186E+00 :EFG001: EFG = 2.60598 *10**21 V / m**2 V20 TOT/SRF= 2.25684 0.10742 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30299 0.00000 0.00000 -1.30299 0.00000 0.00000 0.00000 -1.30299 0.00000 0.00000 -1.30299 0.00000 0.00000 0.00000 2.60598 0.00000 0.00000 2.60598 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 = 0.38450E+00 :EFG002: EFG = -3.10744 *10**21 V / m**2 V20 TOT/SRF= -2.69112 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 -3.10744 0.00000 0.00000 -3.10744 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 109.019 0.000 0.000 109.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.499 0.000 0.000 -180.499 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600309E-03 :DEN : DENSITY INTEGRALS = -5375.789603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570495 -3.1570495 -3.1570495 -3.1530447 -3.1433668 :EIG00006: -3.1433668 -3.1433668 -3.1396856 -3.1396856 -3.1383227 :EIG00011: -3.1383227 -3.1383227 -0.1816586 0.2045624 0.2045624 :EIG00016: 0.2045624 0.4033348 0.4033348 0.4033348 0.5105927 :EIG00021: 0.5105927 0.5105927 0.5385403 0.5580219 0.5580219 :EIG00026: 0.5746067 0.5746067 0.5746067 0.6181761 0.6181761 :EIG00031: 0.6181761 0.7225381 0.7225381 0.7225381 0.7327721 :EIG00036: 0.7327721 0.7873168 0.7873168 0.7873168 0.9744844 :EIG00041: 0.9744844 0.9744844 1.0159794 1.0159794 1.0604572 :EIG00046: 1.0604572 1.0604572 1.1732765 1.2533939 1.2533939 :EIG00051: 1.2533939 1.3936119 1.3936119 1.3936119 1.4906797 :EIG00056: 1.5382461 1.5427386 1.5427386 1.5427386 1.8746429 :EIG00061: 1.8746429 2.0495735 2.0495735 2.0495735 2.1080339 :EIG00066: 2.1494575 2.1494575 2.2017683 2.2017683 2.2017683 :EIG00071: 2.3173455 2.3173455 2.3173455 2.4747473 2.4747473 :EIG00076: 2.4747473 2.5105049 2.5105049 2.5434779 2.5434779 :EIG00081: 2.5434779 2.7228601 2.7228601 2.7228601 2.7761707 :EIG00086: 2.8888850 2.8888850 2.8888850 2.9035230 2.9311413 :EIG00091: 2.9311413 2.9311413 ******************************************************** :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 0.569940 0.600168 2.00000000 :BAN00027: 27 0.572513 0.625656 2.00000000 :BAN00028: 28 0.573416 0.626642 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614339 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690130 2.00000000 :BAN00032: 32 0.655029 0.722538 2.00000000 :BAN00033: 33 0.671925 0.722538 2.00000000 :BAN00034: 34 0.672498 0.731339 2.00000000 :BAN00035: 35 0.693868 0.738461 2.00000000 :BAN00036: 36 0.694068 0.741379 2.00000000 :BAN00037: 37 0.748938 0.787746 0.00000000 :BAN00038: 38 0.753964 0.789183 0.00000000 :BAN00039: 39 0.778327 0.884154 0.00000000 :BAN00040: 40 0.778873 0.974484 0.00000000 :BAN00041: 41 0.900013 1.152175 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4159 2.5846 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.449091 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268324 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000017 :SUM : SUM OF EIGENVALUES = -51.261894574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9503392818 = 26.2404540146 sum_i Sigma_oo(i)*n(i)/2= 81.4479782305 *n/2= 81.556996864 :EORB -1.06033786471 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.723 0.000 0.000 -96.723 :1S 001: 1S -513.044496228 Ry :2S 001: 2S -58.976723638 Ry :2PP001: 2P* -50.678276577 Ry :2P 001: 2P -49.760906832 Ry :3S 001: 3S -5.638530663 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.460 0.000 0.000 173.460 :1S 002: 1S -130.050234235 Ry :2S 002: 2S -9.058022263 Ry :2PP002: 2P* -5.859080849 Ry :2P 002: 2P -5.811591283 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245720 0.000000 14883.068735 14889.314455 :RTO002: 2 7.329072 0.000000 1886.294932 1893.624003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000332 :DIS : CHARGE DISTANCE ( 0.0001106 for atom 1 spin 1) 0.0000719 :BIG check (qbig,qrms,qtot) 0.369D-04 0.578D-04 0.719D-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 6.61800 DISTAN 0.0000134 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000156 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9715 Expected 0.0324 Next 0.0340 All 0.9801 :INFO : Bounds 0.317D-01 0.200D+00 0.294D+01 0.317D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 0.972 PRED 0.032 NEXT 0.034 :INFO : DMIXM and Projections 0.317D-01 0.340D-01 :DIRP : |BROYD|= 0.120D-05 |PRATT|= 0.733D-05 ANGLE= 93.7 DEGREES :DIRB : |BROYD|= 0.294D-05 |PRATT|= 0.408D-04 ANGLE= 104.8 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.296 0.000 0.000 12.296 partial forces :FOR002: 2.ATOM 7.039 0.000 0.000 -7.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.099 7.099 7.099 partial forces :FCA002: 2.ATOM -4.064 -4.064 -4.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.099098531 7.099098531 7.099098531 partial forces :FGL002: 2.ATOM -4.063968328 -4.063968328 -4.063968328 partial forces ------- FeSi.scf0 -------- --------- :ITE036: 36. 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 = 0.64186E+00 :EFG001: EFG = 2.60603 *10**21 V / m**2 V20 TOT/SRF= 2.25689 0.10742 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30302 0.00000 0.00000 -1.30302 0.00000 0.00000 0.00000 -1.30302 0.00000 0.00000 -1.30302 0.00000 0.00000 0.00000 2.60603 0.00000 0.00000 2.60603 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 = 0.38450E+00 :EFG002: EFG = -3.10744 *10**21 V / m**2 V20 TOT/SRF= -2.69112 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 -3.10744 0.00000 0.00000 -3.10744 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 109.021 0.000 0.000 109.021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.498 0.000 0.000 -180.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600311E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600311E-03 :DEN : DENSITY INTEGRALS = -5375.789609 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570496 -3.1570496 -3.1570496 -3.1530448 -3.1433668 :EIG00006: -3.1433668 -3.1433668 -3.1396856 -3.1396856 -3.1383226 :EIG00011: -3.1383226 -3.1383226 -0.1816586 0.2045624 0.2045624 :EIG00016: 0.2045624 0.4033348 0.4033348 0.4033348 0.5105927 :EIG00021: 0.5105927 0.5105927 0.5385403 0.5580219 0.5580219 :EIG00026: 0.5746067 0.5746067 0.5746067 0.6181761 0.6181761 :EIG00031: 0.6181761 0.7225380 0.7225380 0.7225380 0.7327721 :EIG00036: 0.7327721 0.7873168 0.7873168 0.7873168 0.9744844 :EIG00041: 0.9744844 0.9744844 1.0159795 1.0159795 1.0604572 :EIG00046: 1.0604572 1.0604572 1.1732765 1.2533939 1.2533939 :EIG00051: 1.2533939 1.3936120 1.3936120 1.3936120 1.4906797 :EIG00056: 1.5382461 1.5427387 1.5427387 1.5427387 1.8746430 :EIG00061: 1.8746430 2.0495735 2.0495735 2.0495735 2.1080339 :EIG00066: 2.1494575 2.1494575 2.2017683 2.2017683 2.2017683 :EIG00071: 2.3173455 2.3173455 2.3173455 2.4747473 2.4747473 :EIG00076: 2.4747473 2.5105049 2.5105049 2.5434779 2.5434779 :EIG00081: 2.5434779 2.7228601 2.7228601 2.7228601 2.7761708 :EIG00086: 2.8888851 2.8888851 2.8888851 2.9035230 2.9311414 :EIG00091: 2.9311414 2.9311414 ******************************************************** :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 0.569940 0.600168 2.00000000 :BAN00027: 27 0.572513 0.625656 2.00000000 :BAN00028: 28 0.573416 0.626642 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614339 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690130 2.00000000 :BAN00032: 32 0.655029 0.722538 2.00000000 :BAN00033: 33 0.671925 0.722538 2.00000000 :BAN00034: 34 0.672498 0.731339 2.00000000 :BAN00035: 35 0.693868 0.738461 2.00000000 :BAN00036: 36 0.694068 0.741379 2.00000000 :BAN00037: 37 0.748938 0.787746 0.00000000 :BAN00038: 38 0.753964 0.789183 0.00000000 :BAN00039: 39 0.778327 0.884154 0.00000000 :BAN00040: 40 0.778873 0.974484 0.00000000 :BAN00041: 41 0.900013 1.152175 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4159 2.5846 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.449057 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268325 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261908188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9503392818 = 26.2404540146 sum_i Sigma_oo(i)*n(i)/2= 81.4479782305 *n/2= 81.556996864 :EORB -1.06033786471 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.723 0.000 0.000 -96.723 :1S 001: 1S -513.044496109 Ry :2S 001: 2S -58.976723582 Ry :2PP001: 2P* -50.678276512 Ry :2P 001: 2P -49.760906768 Ry :3S 001: 3S -5.638530690 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.459 0.000 0.000 173.459 :1S 002: 1S -130.050234075 Ry :2S 002: 2S -9.058022172 Ry :2PP002: 2P* -5.859080753 Ry :2P 002: 2P -5.811591188 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245720 0.000000 14883.068731 14889.314451 :RTO002: 2 7.329071 0.000000 1886.294931 1893.624002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0001130 for atom 1 spin 1) 0.0000730 :BIG check (qbig,qrms,qtot) 0.377D-04 0.589D-04 0.730D-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 6.61800 DISTAN 0.0000136 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000159 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0157 Expected 0.0340 Next 0.2116 All 1.0191 :INFO : Bounds 0.311D-01 0.200D+00 0.473D+00 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 4.073 RED 1.016 PRED 0.034 NEXT 0.212 :INFO : DMIXM and Projections 0.311D-01 0.212D+00 :DIRP : |BROYD|= 0.599D-04 |PRATT|= 0.752D-05 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.409D-04 ANGLE= 84.4 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.298 0.000 0.000 12.298 partial forces :FOR002: 2.ATOM 7.039 0.000 0.000 -7.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.100 7.100 7.100 partial forces :FCA002: 2.ATOM -4.064 -4.064 -4.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.100253232 7.100253232 7.100253232 partial forces :FGL002: 2.ATOM -4.063968328 -4.063968328 -4.063968328 partial forces ------- FeSi.scf0 -------- --------- :ITE037: 37. 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 = 0.64186E+00 :EFG001: EFG = 2.60515 *10**21 V / m**2 V20 TOT/SRF= 2.25613 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30258 0.00000 0.00000 -1.30258 0.00000 0.00000 0.00000 -1.30258 0.00000 0.00000 -1.30258 0.00000 0.00000 0.00000 2.60515 0.00000 0.00000 2.60515 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 = 0.38450E+00 :EFG002: EFG = -3.10737 *10**21 V / m**2 V20 TOT/SRF= -2.69106 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55368 0.00000 0.00000 1.55368 0.00000 0.00000 0.00000 1.55368 0.00000 0.00000 1.55368 0.00000 0.00000 0.00000 -3.10737 0.00000 0.00000 -3.10737 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 109.025 0.000 0.000 109.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.505 0.000 0.000 -180.505 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600479E-03 :DEN : DENSITY INTEGRALS = -5375.789775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570455 -3.1570455 -3.1570455 -3.1530407 -3.1433664 :EIG00006: -3.1433664 -3.1433664 -3.1396852 -3.1396852 -3.1383222 :EIG00011: -3.1383222 -3.1383222 -0.1816587 0.2045625 0.2045625 :EIG00016: 0.2045625 0.4033349 0.4033349 0.4033349 0.5105940 :EIG00021: 0.5105940 0.5105940 0.5385420 0.5580230 0.5580230 :EIG00026: 0.5746070 0.5746070 0.5746070 0.6181762 0.6181762 :EIG00031: 0.6181762 0.7225392 0.7225392 0.7225392 0.7327722 :EIG00036: 0.7327722 0.7873189 0.7873189 0.7873189 0.9744856 :EIG00041: 0.9744856 0.9744856 1.0159802 1.0159802 1.0604572 :EIG00046: 1.0604572 1.0604572 1.1732767 1.2533940 1.2533940 :EIG00051: 1.2533940 1.3936119 1.3936119 1.3936119 1.4906802 :EIG00056: 1.5382461 1.5427385 1.5427385 1.5427385 1.8746427 :EIG00061: 1.8746427 2.0495736 2.0495736 2.0495736 2.1080345 :EIG00066: 2.1494575 2.1494575 2.2017683 2.2017683 2.2017683 :EIG00071: 2.3173452 2.3173452 2.3173452 2.4747470 2.4747470 :EIG00076: 2.4747470 2.5105047 2.5105047 2.5434777 2.5434777 :EIG00081: 2.5434777 2.7228599 2.7228599 2.7228599 2.7761702 :EIG00086: 2.8888852 2.8888852 2.8888852 2.9035233 2.9311415 :EIG00091: 2.9311415 2.9311415 ******************************************************** :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 0.569941 0.600168 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626644 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690131 2.00000000 :BAN00032: 32 0.655030 0.722539 2.00000000 :BAN00033: 33 0.671926 0.722539 2.00000000 :BAN00034: 34 0.672499 0.731339 2.00000000 :BAN00035: 35 0.693870 0.738462 2.00000000 :BAN00036: 36 0.694069 0.741380 2.00000000 :BAN00037: 37 0.748939 0.787748 0.00000000 :BAN00038: 38 0.753966 0.789185 0.00000000 :BAN00039: 39 0.778328 0.884155 0.00000000 :BAN00040: 40 0.778874 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152175 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4159 2.5846 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.449804 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268333 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261839212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9503392818 = 26.2404540146 sum_i Sigma_oo(i)*n(i)/2= 81.4479782305 *n/2= 81.556996864 :EORB -1.06033786471 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.726 0.000 0.000 -96.726 :1S 001: 1S -513.044492050 Ry :2S 001: 2S -58.976720491 Ry :2PP001: 2P* -50.678273283 Ry :2P 001: 2P -49.760903552 Ry :3S 001: 3S -5.638528981 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.470 0.000 0.000 173.470 :1S 002: 1S -130.050235347 Ry :2S 002: 2S -9.058023414 Ry :2PP002: 2P* -5.859081990 Ry :2P 002: 2P -5.811592425 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245721 0.000000 14883.068727 14889.314448 :RTO002: 2 7.329080 0.000000 1886.294929 1893.624008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0001214 for atom 1 spin 1) 0.0000795 :BIG check (qbig,qrms,qtot) 0.405D-04 0.636D-04 0.795D-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 6.61802 DISTAN 0.0000126 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000169 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9982 Expected 0.2116 Next 0.1774 All 1.0612 :INFO : Bounds 0.293D-01 0.200D+00 0.564D+00 0.293D-01 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 0.998 PRED 0.212 NEXT 0.177 :INFO : DMIXM and Projections 0.293D-01 0.177D+00 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.681D-05 ANGLE= 95.0 DEGREES :DIRB : |BROYD|= 0.456D-04 |PRATT|= 0.409D-04 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877003 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.299 0.000 0.000 12.299 partial forces :FOR002: 2.ATOM 7.035 0.000 0.000 -7.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.101 7.101 7.101 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.100830582 7.100830582 7.100830582 partial forces :FGL002: 2.ATOM -4.061658927 -4.061658927 -4.061658927 partial forces ------- FeSi.scf0 -------- --------- :ITE038: 38. 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 = 0.64186E+00 :EFG001: EFG = 2.60441 *10**21 V / m**2 V20 TOT/SRF= 2.25548 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30220 0.00000 0.00000 -1.30220 0.00000 0.00000 0.00000 -1.30220 0.00000 0.00000 -1.30220 0.00000 0.00000 0.00000 2.60441 0.00000 0.00000 2.60441 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 = 0.38450E+00 :EFG002: EFG = -3.10734 *10**21 V / m**2 V20 TOT/SRF= -2.69103 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10734 0.00000 0.00000 -3.10734 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 109.032 0.000 0.000 109.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.485 0.000 0.000 -180.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600451E-03 :DEN : DENSITY INTEGRALS = -5375.789917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570436 -3.1570436 -3.1570436 -3.1530388 -3.1433666 :EIG00006: -3.1433666 -3.1433666 -3.1396854 -3.1396854 -3.1383224 :EIG00011: -3.1383224 -3.1383224 -0.1816587 0.2045626 0.2045626 :EIG00016: 0.2045626 0.4033347 0.4033347 0.4033347 0.5105946 :EIG00021: 0.5105946 0.5105946 0.5385427 0.5580233 0.5580233 :EIG00026: 0.5746067 0.5746067 0.5746067 0.6181759 0.6181759 :EIG00031: 0.6181759 0.7225395 0.7225395 0.7225395 0.7327718 :EIG00036: 0.7327718 0.7873197 0.7873197 0.7873197 0.9744863 :EIG00041: 0.9744863 0.9744863 1.0159805 1.0159805 1.0604570 :EIG00046: 1.0604570 1.0604570 1.1732766 1.2533937 1.2533937 :EIG00051: 1.2533937 1.3936118 1.3936118 1.3936118 1.4906805 :EIG00056: 1.5382460 1.5427386 1.5427386 1.5427386 1.8746425 :EIG00061: 1.8746425 2.0495738 2.0495738 2.0495738 2.1080349 :EIG00066: 2.1494575 2.1494575 2.2017685 2.2017685 2.2017685 :EIG00071: 2.3173451 2.3173451 2.3173451 2.4747468 2.4747468 :EIG00076: 2.4747468 2.5105047 2.5105047 2.5434774 2.5434774 :EIG00081: 2.5434774 2.7228597 2.7228597 2.7228597 2.7761699 :EIG00086: 2.8888852 2.8888852 2.8888852 2.9035235 2.9311417 :EIG00091: 2.9311417 2.9311417 ******************************************************** :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 0.569941 0.600168 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626644 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614340 0.685209 2.00000000 :BAN00031: 31 0.618176 0.690131 2.00000000 :BAN00032: 32 0.655031 0.722539 2.00000000 :BAN00033: 33 0.671927 0.722539 2.00000000 :BAN00034: 34 0.672500 0.731339 2.00000000 :BAN00035: 35 0.693871 0.738462 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748940 0.787748 0.00000000 :BAN00038: 38 0.753966 0.789185 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778874 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152176 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4159 2.5846 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.450211 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268343 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261823302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9503392818 = 26.2404540146 sum_i Sigma_oo(i)*n(i)/2= 81.4479782305 *n/2= 81.556996864 :EORB -1.06033786471 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.728 0.000 0.000 -96.728 :1S 001: 1S -513.044489642 Ry :2S 001: 2S -58.976718608 Ry :2PP001: 2P* -50.678271314 Ry :2P 001: 2P -49.760901591 Ry :3S 001: 3S -5.638528415 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.452 0.000 0.000 173.452 :1S 002: 1S -130.050234043 Ry :2S 002: 2S -9.058022487 Ry :2PP002: 2P* -5.859081038 Ry :2P 002: 2P -5.811591474 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245725 0.000000 14883.068719 14889.314444 :RTO002: 2 7.329078 0.000000 1886.294922 1893.624000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000365 :DIS : CHARGE DISTANCE ( 0.0001254 for atom 1 spin 1) 0.0000810 :BIG check (qbig,qrms,qtot) 0.418D-04 0.653D-04 0.810D-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 6.61801 DISTAN 0.0000131 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000174 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0325 Expected 0.1774 Next 0.1144 All 1.0270 :INFO : Bounds 0.285D-01 0.200D+00 0.874D+00 0.285D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 1.033 PRED 0.177 NEXT 0.114 :INFO : DMIXM and Projections 0.285D-01 0.114D+00 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.723D-05 ANGLE= 91.4 DEGREES :DIRB : |BROYD|= 0.859D-04 |PRATT|= 0.410D-04 ANGLE= 84.3 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.304 0.000 0.000 12.304 partial forces :FOR002: 2.ATOM 7.033 0.000 0.000 -7.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.104 7.104 7.104 partial forces :FCA002: 2.ATOM -4.061 -4.061 -4.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.103717333 7.103717333 7.103717333 partial forces :FGL002: 2.ATOM -4.060504227 -4.060504227 -4.060504227 partial forces ------- FeSi.scf0 -------- --------- :ITE039: 39. 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 = 0.64186E+00 :EFG001: EFG = 2.60314 *10**21 V / m**2 V20 TOT/SRF= 2.25438 0.10740 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30157 0.00000 0.00000 -1.30157 0.00000 0.00000 0.00000 -1.30157 0.00000 0.00000 -1.30157 0.00000 0.00000 0.00000 2.60314 0.00000 0.00000 2.60314 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 = 0.38450E+00 :EFG002: EFG = -3.10734 *10**21 V / m**2 V20 TOT/SRF= -2.69104 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 1.55367 0.00000 0.00000 1.55367 0.00000 0.00000 0.00000 -3.10734 0.00000 0.00000 -3.10734 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 109.020 0.000 0.000 109.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.470 0.000 0.000 -180.470 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600387E-03 :DEN : DENSITY INTEGRALS = -5375.790023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570409 -3.1570409 -3.1570409 -3.1530360 -3.1433676 :EIG00006: -3.1433676 -3.1433676 -3.1396864 -3.1396864 -3.1383234 :EIG00011: -3.1383234 -3.1383234 -0.1816586 0.2045627 0.2045627 :EIG00016: 0.2045627 0.4033346 0.4033346 0.4033346 0.5105953 :EIG00021: 0.5105953 0.5105953 0.5385438 0.5580236 0.5580236 :EIG00026: 0.5746060 0.5746060 0.5746060 0.6181752 0.6181752 :EIG00031: 0.6181752 0.7225396 0.7225396 0.7225396 0.7327706 :EIG00036: 0.7327706 0.7873205 0.7873205 0.7873205 0.9744873 :EIG00041: 0.9744873 0.9744873 1.0159807 1.0159807 1.0604564 :EIG00046: 1.0604564 1.0604564 1.1732768 1.2533935 1.2533935 :EIG00051: 1.2533935 1.3936119 1.3936119 1.3936119 1.4906812 :EIG00056: 1.5382459 1.5427386 1.5427386 1.5427386 1.8746424 :EIG00061: 1.8746424 2.0495740 2.0495740 2.0495740 2.1080352 :EIG00066: 2.1494576 2.1494576 2.2017688 2.2017688 2.2017688 :EIG00071: 2.3173450 2.3173450 2.3173450 2.4747466 2.4747466 :EIG00076: 2.4747466 2.5105049 2.5105049 2.5434771 2.5434771 :EIG00081: 2.5434771 2.7228596 2.7228596 2.7228596 2.7761697 :EIG00086: 2.8888851 2.8888851 2.8888851 2.9035239 2.9311419 :EIG00091: 2.9311419 2.9311419 ******************************************************** :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 0.569941 0.600167 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626644 2.00000000 :BAN00029: 29 0.601563 0.684238 2.00000000 :BAN00030: 30 0.614340 0.685207 2.00000000 :BAN00031: 31 0.618175 0.690130 2.00000000 :BAN00032: 32 0.655031 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731338 2.00000000 :BAN00035: 35 0.693872 0.738461 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748940 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778874 0.974487 0.00000000 :BAN00041: 41 0.900014 1.152176 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1746 0.0240 2.1531 4.2910 0.0000 1.4159 2.5846 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2252 0.4657 0.3725 6.1745 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.451007 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2186 0.9162 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.268356 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000013 :SUM : SUM OF EIGENVALUES = -51.261808036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9503392818 = 26.2404540146 sum_i Sigma_oo(i)*n(i)/2= 81.4479782305 *n/2= 81.556996864 :EORB -1.06033786471 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.719 0.000 0.000 -96.719 :1S 001: 1S -513.044489399 Ry :2S 001: 2S -58.976717873 Ry :2PP001: 2P* -50.678270628 Ry :2P 001: 2P -49.760900901 Ry :3S 001: 3S -5.638528113 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.437 0.000 0.000 173.437 :1S 002: 1S -130.050232142 Ry :2S 002: 2S -9.058020688 Ry :2PP002: 2P* -5.859079239 Ry :2P 002: 2P -5.811589676 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245729 0.000000 14883.068747 14889.314476 :RTO002: 2 7.329073 0.000000 1886.294918 1893.623990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6653977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97743 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000331 :DIS : CHARGE DISTANCE ( 0.0001267 for atom 1 spin 1) 0.0000799 :BIG check (qbig,qrms,qtot) 0.422D-04 0.655D-04 0.799D-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 6.61803 DISTAN 0.0000134 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000173 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0121 Expected 0.1144 Next 0.0302 All 0.9973 :INFO : Bounds 0.286D-01 0.200D+00 0.331D+01 0.286D-01 :DIRM : MEMORY 8/8 RESCALE 4.651 RED 1.012 PRED 0.114 NEXT 0.030 :INFO : DMIXM and Projections 0.286D-01 0.302D-01 :DIRP : |BROYD|= 0.786D-04 |PRATT|= 0.780D-05 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.411D-04 ANGLE= 81.6 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366605 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.301 0.000 0.000 12.301 partial forces :FOR002: 2.ATOM 7.033 0.000 0.000 -7.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.102 7.102 7.102 partial forces :FCA002: 2.ATOM -4.061 -4.061 -4.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.101985282 7.101985282 7.101985282 partial forces :FGL002: 2.ATOM -4.060504227 -4.060504227 -4.060504227 partial forces ------- FeSi.scf0 -------- --------- :ITE040: 40. 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 = 0.64186E+00 :EFG001: EFG = 2.60274 *10**21 V / m**2 V20 TOT/SRF= 2.25404 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30137 0.00000 0.00000 -1.30137 0.00000 0.00000 0.00000 -1.30137 0.00000 0.00000 -1.30137 0.00000 0.00000 0.00000 2.60274 0.00000 0.00000 2.60274 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 = 0.38450E+00 :EFG002: EFG = -3.10739 *10**21 V / m**2 V20 TOT/SRF= -2.69108 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55370 0.00000 0.00000 1.55370 0.00000 0.00000 0.00000 1.55370 0.00000 0.00000 1.55370 0.00000 0.00000 0.00000 -3.10739 0.00000 0.00000 -3.10739 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 108.988 0.000 0.000 108.988 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.498 0.000 0.000 -180.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600509E-03 :DEN : DENSITY INTEGRALS = -5375.790011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570386 -3.1570386 -3.1570386 -3.1530337 -3.1433688 :EIG00006: -3.1433688 -3.1433688 -3.1396877 -3.1396877 -3.1383246 :EIG00011: -3.1383246 -3.1383246 -0.1816580 0.2045633 0.2045633 :EIG00016: 0.2045633 0.4033353 0.4033353 0.4033353 0.5105959 :EIG00021: 0.5105959 0.5105959 0.5385451 0.5580241 0.5580241 :EIG00026: 0.5746058 0.5746058 0.5746058 0.6181747 0.6181747 :EIG00031: 0.6181747 0.7225399 0.7225399 0.7225399 0.7327695 :EIG00036: 0.7327695 0.7873211 0.7873211 0.7873211 0.9744882 :EIG00041: 0.9744882 0.9744882 1.0159811 1.0159811 1.0604563 :EIG00046: 1.0604563 1.0604563 1.1732775 1.2533942 1.2533942 :EIG00051: 1.2533942 1.3936125 1.3936125 1.3936125 1.4906824 :EIG00056: 1.5382465 1.5427389 1.5427389 1.5427389 1.8746429 :EIG00061: 1.8746429 2.0495746 2.0495746 2.0495746 2.1080357 :EIG00066: 2.1494583 2.1494583 2.2017696 2.2017696 2.2017696 :EIG00071: 2.3173456 2.3173456 2.3173456 2.4747473 2.4747473 :EIG00076: 2.4747473 2.5105055 2.5105055 2.5434777 2.5434777 :EIG00081: 2.5434777 2.7228602 2.7228602 2.7228602 2.7761702 :EIG00086: 2.8888854 2.8888854 2.8888854 2.9035246 2.9311423 :EIG00091: 2.9311423 2.9311423 ******************************************************** :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 0.569941 0.600167 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626645 2.00000000 :BAN00029: 29 0.601563 0.684237 2.00000000 :BAN00030: 30 0.614340 0.685207 2.00000000 :BAN00031: 31 0.618175 0.690130 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731337 2.00000000 :BAN00035: 35 0.693872 0.738461 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748941 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778329 0.884156 0.00000000 :BAN00040: 40 0.778874 0.974488 0.00000000 :BAN00041: 41 0.900014 1.152177 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4154 2.5852 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3724 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.478085 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2187 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268122 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261160745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9470828709 = 26.2399683508 sum_i Sigma_oo(i)*n(i)/2= 81.4449314389 *n/2= 81.5508106076 :EORB -1.05947650594 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.698 0.000 0.000 -96.698 :1S 001: 1S -513.044492342 Ry :2S 001: 2S -58.976719352 Ry :2PP001: 2P* -50.678272304 Ry :2P 001: 2P -49.760902559 Ry :3S 001: 3S -5.638528196 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.460 0.000 0.000 173.460 :1S 002: 1S -130.050231037 Ry :2S 002: 2S -9.058019374 Ry :2PP002: 2P* -5.859077942 Ry :2P 002: 2P -5.811588379 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245773 0.000000 14883.068808 14889.314582 :RTO002: 2 7.329167 0.000000 1886.294923 1893.624090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366605 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000119 :DIS : CHARGE DISTANCE ( 0.0000210 for atom 1 spin 1) 0.0000165 :BIG check (qbig,qrms,qtot) 0.700D-05 0.121D-04 0.165D-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 6.61810 DISTAN 0.0000273 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000184 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.6224 Expected 0.0302 Next 0.0516 All 1.1097 :INFO : Bounds 0.258D-01 0.200D+00 0.194D+01 0.258D-01 :DIRM : MEMORY 8/8 RESCALE 4.529 RED 1.622 PRED 0.030 NEXT 0.052 :INFO : DMIXM and Projections 0.258D-01 0.516D-01 :DIRP : |BROYD|= 0.499D-04 |PRATT|= 0.139D-04 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.410D-04 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.290 0.000 0.000 12.290 partial forces :FOR002: 2.ATOM 7.038 0.000 0.000 -7.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.096 7.096 7.096 partial forces :FCA002: 2.ATOM -4.063 -4.063 -4.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.095634430 7.095634430 7.095634430 partial forces :FGL002: 2.ATOM -4.063390978 -4.063390978 -4.063390978 partial forces ------- FeSi.scf0 -------- --------- :ITE041: 41. 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 = 0.64186E+00 :EFG001: EFG = 2.60490 *10**21 V / m**2 V20 TOT/SRF= 2.25591 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30245 0.00000 0.00000 -1.30245 0.00000 0.00000 0.00000 -1.30245 0.00000 0.00000 -1.30245 0.00000 0.00000 0.00000 2.60490 0.00000 0.00000 2.60490 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 = 0.38450E+00 :EFG002: EFG = -3.10739 *10**21 V / m**2 V20 TOT/SRF= -2.69108 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55370 0.00000 0.00000 1.55370 0.00000 0.00000 0.00000 1.55370 0.00000 0.00000 1.55370 0.00000 0.00000 0.00000 -3.10739 0.00000 0.00000 -3.10739 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 109.020 0.000 0.000 109.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.488 0.000 0.000 -180.488 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600457E-03 :DEN : DENSITY INTEGRALS = -5375.789911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570447 -3.1570447 -3.1570447 -3.1530399 -3.1433673 :EIG00006: -3.1433673 -3.1433673 -3.1396861 -3.1396861 -3.1383231 :EIG00011: -3.1383231 -3.1383231 -0.1816580 0.2045632 0.2045632 :EIG00016: 0.2045632 0.4033351 0.4033351 0.4033351 0.5105945 :EIG00021: 0.5105945 0.5105945 0.5385424 0.5580231 0.5580231 :EIG00026: 0.5746064 0.5746064 0.5746064 0.6181758 0.6181758 :EIG00031: 0.6181758 0.7225390 0.7225390 0.7225390 0.7327713 :EIG00036: 0.7327713 0.7873189 0.7873189 0.7873189 0.9744865 :EIG00041: 0.9744865 0.9744865 1.0159805 1.0159805 1.0604572 :EIG00046: 1.0604572 1.0604572 1.1732771 1.2533940 1.2533940 :EIG00051: 1.2533940 1.3936125 1.3936125 1.3936125 1.4906811 :EIG00056: 1.5382465 1.5427392 1.5427392 1.5427392 1.8746432 :EIG00061: 1.8746432 2.0495744 2.0495744 2.0495744 2.1080351 :EIG00066: 2.1494582 2.1494582 2.2017693 2.2017693 2.2017693 :EIG00071: 2.3173457 2.3173457 2.3173458 2.4747474 2.4747474 :EIG00076: 2.4747474 2.5105055 2.5105055 2.5434779 2.5434780 :EIG00081: 2.5434780 2.7228603 2.7228603 2.7228603 2.7761706 :EIG00086: 2.8888855 2.8888855 2.8888855 2.9035240 2.9311422 :EIG00091: 2.9311423 2.9311423 ******************************************************** :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 0.569941 0.600168 2.00000000 :BAN00027: 27 0.572514 0.625657 2.00000000 :BAN00028: 28 0.573417 0.626643 2.00000000 :BAN00029: 29 0.601563 0.684239 2.00000000 :BAN00030: 30 0.614340 0.685208 2.00000000 :BAN00031: 31 0.618176 0.690130 2.00000000 :BAN00032: 32 0.655030 0.722539 2.00000000 :BAN00033: 33 0.671926 0.722539 2.00000000 :BAN00034: 34 0.672499 0.731339 2.00000000 :BAN00035: 35 0.693870 0.738461 2.00000000 :BAN00036: 36 0.694069 0.741380 2.00000000 :BAN00037: 37 0.748939 0.787748 0.00000000 :BAN00038: 38 0.753966 0.789185 0.00000000 :BAN00039: 39 0.778328 0.884155 0.00000000 :BAN00040: 40 0.778874 0.974486 0.00000000 :BAN00041: 41 0.900014 1.152176 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4154 2.5851 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3724 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.476472 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2187 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268107 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261201375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9470828709 = 26.2399683508 sum_i Sigma_oo(i)*n(i)/2= 81.4449314389 *n/2= 81.5508106076 :EORB -1.05947650594 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.720 0.000 0.000 -96.720 :1S 001: 1S -513.044491916 Ry :2S 001: 2S -58.976720116 Ry :2PP001: 2P* -50.678272921 Ry :2P 001: 2P -49.760903189 Ry :3S 001: 3S -5.638529291 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.452 0.000 0.000 173.452 :1S 002: 1S -130.050231432 Ry :2S 002: 2S -9.058020314 Ry :2PP002: 2P* -5.859078837 Ry :2P 002: 2P -5.811589275 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245770 0.000000 14883.068743 14889.314514 :RTO002: 2 7.329167 0.000000 1886.294921 1893.624088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0000220 for atom 1 spin 1) 0.0000178 :BIG check (qbig,qrms,qtot) 0.732D-05 0.129D-04 0.178D-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 6.61805 DISTAN 0.0000258 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000164 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9186 Expected 0.0516 Next 0.0455 All 0.8963 :INFO : Bounds 0.287D-01 0.200D+00 0.220D+01 0.287D-01 :DIRM : MEMORY 8/8 RESCALE 4.350 RED 0.919 PRED 0.052 NEXT 0.046 :INFO : DMIXM and Projections 0.287D-01 0.455D-01 :DIRP : |BROYD|= 0.358D-04 |PRATT|= 0.141D-04 ANGLE= 96.2 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.408D-04 ANGLE= 143.5 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.300 0.000 0.000 12.300 partial forces :FOR002: 2.ATOM 7.036 0.000 0.000 -7.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.101 7.101 7.101 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.101407932 7.101407932 7.101407932 partial forces :FGL002: 2.ATOM -4.062236277 -4.062236277 -4.062236277 partial forces ------- FeSi.scf0 -------- --------- :ITE042: 42. 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 = 0.64186E+00 :EFG001: EFG = 2.60240 *10**21 V / m**2 V20 TOT/SRF= 2.25374 0.10741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30120 0.00000 0.00000 -1.30120 0.00000 0.00000 0.00000 -1.30120 0.00000 0.00000 -1.30120 0.00000 0.00000 0.00000 2.60240 0.00000 0.00000 2.60240 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 = 0.38450E+00 :EFG002: EFG = -3.10740 *10**21 V / m**2 V20 TOT/SRF= -2.69109 0.05496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55370 0.00000 0.00000 1.55370 0.00000 0.00000 0.00000 1.55370 0.00000 0.00000 1.55370 0.00000 0.00000 0.00000 -3.10740 0.00000 0.00000 -3.10740 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 108.983 0.000 0.000 108.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.501 0.000 0.000 -180.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600412E-03 :DEN : DENSITY INTEGRALS = -5375.789884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570390 -3.1570390 -3.1570390 -3.1530340 -3.1433689 :EIG00006: -3.1433689 -3.1433689 -3.1396877 -3.1396877 -3.1383246 :EIG00011: -3.1383246 -3.1383246 -0.1816586 0.2045627 0.2045627 :EIG00016: 0.2045627 0.4033350 0.4033350 0.4033350 0.5105954 :EIG00021: 0.5105954 0.5105954 0.5385449 0.5580238 0.5580238 :EIG00026: 0.5746058 0.5746058 0.5746058 0.6181745 0.6181745 :EIG00031: 0.6181745 0.7225397 0.7225397 0.7225397 0.7327695 :EIG00036: 0.7327695 0.7873208 0.7873208 0.7873208 0.9744876 :EIG00041: 0.9744876 0.9744876 1.0159806 1.0159806 1.0604559 :EIG00046: 1.0604559 1.0604559 1.1732771 1.2533939 1.2533939 :EIG00051: 1.2533939 1.3936119 1.3936119 1.3936119 1.4906818 :EIG00056: 1.5382461 1.5427383 1.5427383 1.5427383 1.8746423 :EIG00061: 1.8746423 2.0495739 2.0495739 2.0495739 2.1080351 :EIG00066: 2.1494576 2.1494576 2.2017688 2.2017688 2.2017688 :EIG00071: 2.3173452 2.3173452 2.3173452 2.4747469 2.4747469 :EIG00076: 2.4747469 2.5105048 2.5105048 2.5434773 2.5434773 :EIG00081: 2.5434773 2.7228597 2.7228597 2.7228597 2.7761698 :EIG00086: 2.8888849 2.8888849 2.8888850 2.9035241 2.9311416 :EIG00091: 2.9311416 2.9311416 ******************************************************** :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 0.569941 0.600167 2.00000000 :BAN00027: 27 0.572514 0.625658 2.00000000 :BAN00028: 28 0.573417 0.626644 2.00000000 :BAN00029: 29 0.601563 0.684237 2.00000000 :BAN00030: 30 0.614339 0.685207 2.00000000 :BAN00031: 31 0.618175 0.690130 2.00000000 :BAN00032: 32 0.655032 0.722540 2.00000000 :BAN00033: 33 0.671927 0.722540 2.00000000 :BAN00034: 34 0.672500 0.731337 2.00000000 :BAN00035: 35 0.693872 0.738461 2.00000000 :BAN00036: 36 0.694070 0.741381 2.00000000 :BAN00037: 37 0.748940 0.787749 0.00000000 :BAN00038: 38 0.753967 0.789186 0.00000000 :BAN00039: 39 0.778328 0.884156 0.00000000 :BAN00040: 40 0.778874 0.974488 0.00000000 :BAN00041: 41 0.900014 1.152176 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.)= 0.74138 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4154 2.5852 2.1741 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3724 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.478042 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2187 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268113 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261178365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9470828709 = 26.2399683508 sum_i Sigma_oo(i)*n(i)/2= 81.4449314389 *n/2= 81.5508106076 :EORB -1.05947650594 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.695 0.000 0.000 -96.695 :1S 001: 1S -513.044493994 Ry :2S 001: 2S -58.976720462 Ry :2PP001: 2P* -50.678273496 Ry :2P 001: 2P -49.760903743 Ry :3S 001: 3S -5.638528366 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.462 0.000 0.000 173.462 :1S 002: 1S -130.050233014 Ry :2S 002: 2S -9.058020606 Ry :2PP002: 2P* -5.859079231 Ry :2P 002: 2P -5.811589666 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245771 0.000000 14883.068812 14889.314583 :RTO002: 2 7.329172 0.000000 1886.294928 1893.624101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000131 :DIS : CHARGE DISTANCE ( 0.0000244 for atom 1 spin 1) 0.0000187 :BIG check (qbig,qrms,qtot) 0.813D-05 0.138D-04 0.187D-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 6.61807 DISTAN 0.0000268 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000184 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0818 Expected 0.0455 Next 0.2281 All 1.1149 :INFO : Bounds 0.258D-01 0.200D+00 0.438D+00 0.258D-01 :DIRM : MEMORY 8/8 RESCALE 4.228 RED 1.082 PRED 0.046 NEXT 0.228 :INFO : DMIXM and Projections 0.258D-01 0.228D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.128D-04 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.647D-03 |PRATT|= 0.407D-04 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6878079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.288 0.000 0.000 12.288 partial forces :FOR002: 2.ATOM 7.039 0.000 0.000 -7.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.064 -4.064 -4.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.094479729 7.094479729 7.094479729 partial forces :FGL002: 2.ATOM -4.063968328 -4.063968328 -4.063968328 partial forces ------- FeSi.scf0 -------- --------- :ITE043: 43. 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 = 0.64186E+00 :EFG001: EFG = 2.61497 *10**21 V / m**2 V20 TOT/SRF= 2.26463 0.10743 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30748 0.00000 0.00000 -1.30748 0.00000 0.00000 0.00000 -1.30748 0.00000 0.00000 -1.30748 0.00000 0.00000 0.00000 2.61497 0.00000 0.00000 2.61497 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 = 0.38450E+00 :EFG002: EFG = -3.10747 *10**21 V / m**2 V20 TOT/SRF= -2.69115 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55374 0.00000 0.00000 1.55374 0.00000 0.00000 0.00000 1.55374 0.00000 0.00000 1.55374 0.00000 0.00000 0.00000 -3.10747 0.00000 0.00000 -3.10747 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 109.121 0.000 0.000 109.121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.477 0.000 0.000 -180.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600487E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600487E-03 :DEN : DENSITY INTEGRALS = -5375.789585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96513 -0.82473 v5,v5c,v5x 0.14040 0.96513 -0.82473 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570707 -3.1570707 -3.1570707 -3.1530662 -3.1433621 :EIG00006: -3.1433621 -3.1433621 -3.1396810 -3.1396810 -3.1383182 :EIG00011: -3.1383182 -3.1383182 -0.1816562 0.2045645 0.2045645 :EIG00016: 0.2045645 0.4033357 0.4033357 0.4033357 0.5105890 :EIG00021: 0.5105890 0.5105890 0.5385313 0.5580191 0.5580191 :EIG00026: 0.5746087 0.5746087 0.5746087 0.6181802 0.6181802 :EIG00031: 0.6181802 0.7225351 0.7225351 0.7225351 0.7327776 :EIG00036: 0.7327776 0.7873093 0.7873093 0.7873093 0.9744803 :EIG00041: 0.9744803 0.9744803 1.0159789 1.0159789 1.0604616 :EIG00046: 1.0604616 1.0604616 1.1732766 1.2533947 1.2533947 :EIG00051: 1.2533947 1.3936145 1.3936145 1.3936145 1.4906779 :EIG00056: 1.5382476 1.5427422 1.5427422 1.5427422 1.8746463 :EIG00061: 1.8746463 2.0495756 2.0495756 2.0495756 2.1080339 :EIG00066: 2.1494600 2.1494600 2.2017702 2.2017702 2.2017702 :EIG00071: 2.3173481 2.3173481 2.3173481 2.4747497 2.4747497 :EIG00076: 2.4747497 2.5105079 2.5105079 2.5434806 2.5434806 :EIG00081: 2.5434806 2.7228627 2.7228627 2.7228627 2.7761742 :EIG00086: 2.8888870 2.8888870 2.8888870 2.9035228 2.9311437 :EIG00091: 2.9311437 2.9311437 ******************************************************** :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 0.569939 0.600170 2.00000000 :BAN00027: 27 0.572512 0.625653 2.00000000 :BAN00028: 28 0.573415 0.626638 2.00000000 :BAN00029: 29 0.601564 0.684244 2.00000000 :BAN00030: 30 0.614340 0.685215 2.00000000 :BAN00031: 31 0.618180 0.690132 2.00000000 :BAN00032: 32 0.655024 0.722535 2.00000000 :BAN00033: 33 0.671923 0.722535 2.00000000 :BAN00034: 34 0.672496 0.731345 2.00000000 :BAN00035: 35 0.693860 0.738461 2.00000000 :BAN00036: 36 0.694063 0.741374 2.00000000 :BAN00037: 37 0.748932 0.787741 0.00000000 :BAN00038: 38 0.753959 0.789178 0.00000000 :BAN00039: 39 0.778325 0.884152 0.00000000 :BAN00040: 40 0.778870 0.974480 0.00000000 :BAN00041: 41 0.900012 1.152177 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.)= 0.74137 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4155 2.5851 2.1742 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3724 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.469967 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2187 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268062 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261374357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9470828709 = 26.2399683508 sum_i Sigma_oo(i)*n(i)/2= 81.4449314389 *n/2= 81.5508106076 :EORB -1.05947650594 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.792 0.000 0.000 -96.792 :1S 001: 1S -513.044493055 Ry :2S 001: 2S -58.976725125 Ry :2PP001: 2P* -50.678277459 Ry :2P 001: 2P -49.760907768 Ry :3S 001: 3S -5.638534921 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.442 0.000 0.000 173.442 :1S 002: 1S -130.050227662 Ry :2S 002: 2S -9.058019966 Ry :2PP002: 2P* -5.859078215 Ry :2P 002: 2P -5.811588662 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245761 0.000000 14883.068538 14889.314299 :RTO002: 2 7.329146 0.000000 1886.294913 1893.624059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6878081 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0000502 for atom 1 spin 1) 0.0000320 :BIG check (qbig,qrms,qtot) 0.167D-04 0.260D-04 0.320D-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 6.61795 DISTAN 0.0000208 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000106 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.6842 Expected 0.2281 Next 0.3615 All 0.5955 :INFO : Bounds 0.433D-01 0.200D+00 0.277D+00 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 0.684 PRED 0.228 NEXT 0.361 :INFO : DMIXM and Projections 0.433D-01 0.361D+00 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.158D-04 ANGLE= 48.5 DEGREES :DIRB : |BROYD|= 0.181D-04 |PRATT|= 0.405D-04 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6878048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.329 0.000 0.000 12.329 partial forces :FOR002: 2.ATOM 7.035 0.000 0.000 -7.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.118 7.118 7.118 partial forces :FCA002: 2.ATOM -4.062 -4.062 -4.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.118151089 7.118151089 7.118151089 partial forces :FGL002: 2.ATOM -4.061658927 -4.061658927 -4.061658927 partial forces ------- FeSi.scf0 -------- --------- :ITE044: 44. 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 = 0.64186E+00 :EFG001: EFG = 2.61486 *10**21 V / m**2 V20 TOT/SRF= 2.26454 0.10743 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30743 0.00000 0.00000 -1.30743 0.00000 0.00000 0.00000 -1.30743 0.00000 0.00000 -1.30743 0.00000 0.00000 0.00000 2.61486 0.00000 0.00000 2.61486 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 = 0.38450E+00 :EFG002: EFG = -3.10744 *10**21 V / m**2 V20 TOT/SRF= -2.69112 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 1.55372 0.00000 0.00000 1.55372 0.00000 0.00000 0.00000 -3.10744 0.00000 0.00000 -3.10744 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 109.108 0.000 0.000 109.108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.490 0.000 0.000 -180.490 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600485E-03 :DEN : DENSITY INTEGRALS = -5375.789539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96513 -0.82472 v5,v5c,v5x 0.14040 0.96513 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570712 -3.1570712 -3.1570712 -3.1530668 -3.1433623 :EIG00006: -3.1433623 -3.1433623 -3.1396812 -3.1396812 -3.1383185 :EIG00011: -3.1383185 -3.1383185 -0.1816563 0.2045644 0.2045644 :EIG00016: 0.2045644 0.4033356 0.4033356 0.4033356 0.5105886 :EIG00021: 0.5105886 0.5105886 0.5385310 0.5580188 0.5580188 :EIG00026: 0.5746085 0.5746085 0.5746085 0.6181800 0.6181800 :EIG00031: 0.6181800 0.7225349 0.7225349 0.7225349 0.7327775 :EIG00036: 0.7327775 0.7873090 0.7873090 0.7873090 0.9744800 :EIG00041: 0.9744800 0.9744800 1.0159787 1.0159787 1.0604614 :EIG00046: 1.0604614 1.0604614 1.1732765 1.2533946 1.2533946 :EIG00051: 1.2533946 1.3936144 1.3936144 1.3936144 1.4906777 :EIG00056: 1.5382475 1.5427420 1.5427421 1.5427421 1.8746463 :EIG00061: 1.8746463 2.0495754 2.0495754 2.0495754 2.1080336 :EIG00066: 2.1494599 2.1494599 2.2017700 2.2017700 2.2017700 :EIG00071: 2.3173480 2.3173480 2.3173480 2.4747497 2.4747497 :EIG00076: 2.4747497 2.5105078 2.5105078 2.5434805 2.5434805 :EIG00081: 2.5434805 2.7228627 2.7228627 2.7228627 2.7761742 :EIG00086: 2.8888868 2.8888868 2.8888868 2.9035225 2.9311435 :EIG00091: 2.9311435 2.9311435 ******************************************************** :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 0.569939 0.600169 2.00000000 :BAN00027: 27 0.572512 0.625652 2.00000000 :BAN00028: 28 0.573415 0.626638 2.00000000 :BAN00029: 29 0.601564 0.684244 2.00000000 :BAN00030: 30 0.614340 0.685215 2.00000000 :BAN00031: 31 0.618180 0.690131 2.00000000 :BAN00032: 32 0.655024 0.722535 2.00000000 :BAN00033: 33 0.671923 0.722535 2.00000000 :BAN00034: 34 0.672496 0.731345 2.00000000 :BAN00035: 35 0.693860 0.738461 2.00000000 :BAN00036: 36 0.694063 0.741374 2.00000000 :BAN00037: 37 0.748932 0.787741 0.00000000 :BAN00038: 38 0.753959 0.789178 0.00000000 :BAN00039: 39 0.778324 0.884152 0.00000000 :BAN00040: 40 0.778870 0.974480 0.00000000 :BAN00041: 41 0.900012 1.152177 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.)= 0.74137 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4155 2.5851 2.1742 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3724 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.469920 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: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2187 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268061 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261391620 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9470828709 = 26.2399683508 sum_i Sigma_oo(i)*n(i)/2= 81.4449314389 *n/2= 81.5508106076 :EORB -1.05947650594 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.783 0.000 0.000 -96.783 :1S 001: 1S -513.044493850 Ry :2S 001: 2S -58.976725727 Ry :2PP001: 2P* -50.678278088 Ry :2P 001: 2P -49.760908395 Ry :3S 001: 3S -5.638535258 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.453 0.000 0.000 173.453 :1S 002: 1S -130.050227845 Ry :2S 002: 2S -9.058019900 Ry :2PP002: 2P* -5.859078168 Ry :2P 002: 2P -5.811588614 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245761 0.000000 14883.068554 14889.314314 :RTO002: 2 7.329144 0.000000 1886.294914 1893.624058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6878046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0000515 for atom 1 spin 1) 0.0000320 :BIG check (qbig,qrms,qtot) 0.172D-04 0.265D-04 0.320D-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 6.61796 DISTAN 0.0000203 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000106 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9889 Expected 0.3615 Next 0.0984 All 0.9990 :INFO : Bounds 0.433D-01 0.200D+00 0.102D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 3.814 RED 0.989 PRED 0.361 NEXT 0.098 :INFO : DMIXM and Projections 0.433D-01 0.984D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.147D-04 ANGLE= 44.8 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.402D-04 ANGLE= 82.8 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.325 0.000 0.000 12.325 partial forces :FOR002: 2.ATOM 7.037 0.000 0.000 -7.037 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.116 7.116 7.116 partial forces :FCA002: 2.ATOM -4.063 -4.063 -4.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.115841688 7.115841688 7.115841688 partial forces :FGL002: 2.ATOM -4.062813627 -4.062813627 -4.062813627 partial forces ------- FeSi.scf0 -------- --------- :ITE045: 45. 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 = 0.64186E+00 :EFG001: EFG = 2.61148 *10**21 V / m**2 V20 TOT/SRF= 2.26161 0.10745 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30574 0.00000 0.00000 -1.30574 0.00000 0.00000 0.00000 -1.30574 0.00000 0.00000 -1.30574 0.00000 0.00000 0.00000 2.61148 0.00000 0.00000 2.61148 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 = 0.38450E+00 :EFG002: EFG = -3.10701 *10**21 V / m**2 V20 TOT/SRF= -2.69075 0.05497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55351 0.00000 0.00000 1.55351 0.00000 0.00000 0.00000 1.55351 0.00000 0.00000 1.55351 0.00000 0.00000 0.00000 -3.10701 0.00000 0.00000 -3.10701 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 108.944 0.000 0.000 108.944 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.620 0.000 0.000 -180.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600330E-03 :DEN : DENSITY INTEGRALS = -5375.789120 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERY:v0,v0c,v0x -0.84013 0.00000 -0.84013 v5,v5c,v5x -0.84013 0.00000 -0.84013 :VZERX:v0,v0c,v0x 0.14040 0.96512 -0.82472 v5,v5c,v5x 0.14040 0.96512 -0.82472 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1570738 -3.1570738 -3.1570738 -3.1530694 -3.1433659 :EIG00006: -3.1433659 -3.1433659 -3.1396847 -3.1396847 -3.1383220 :EIG00011: -3.1383220 -3.1383220 -0.1816585 0.2045626 0.2045626 :EIG00016: 0.2045626 0.4033341 0.4033341 0.4033341 0.5105849 :EIG00021: 0.5105849 0.5105849 0.5385285 0.5580161 0.5580161 :EIG00026: 0.5746057 0.5746057 0.5746057 0.6181767 0.6181767 :EIG00031: 0.6181767 0.7225326 0.7225326 0.7225326 0.7327746 :EIG00036: 0.7327746 0.7873058 0.7873058 0.7873058 0.9744774 :EIG00041: 0.9744774 0.9744774 1.0159762 1.0159762 1.0604592 :EIG00046: 1.0604592 1.0604592 1.1732749 1.2533935 1.2533935 :EIG00051: 1.2533935 1.3936127 1.3936127 1.3936127 1.4906760 :EIG00056: 1.5382455 1.5427397 1.5427397 1.5427397 1.8746445 :EIG00061: 1.8746445 2.0495732 2.0495732 2.0495732 2.1080296 :EIG00066: 2.1494580 2.1494580 2.2017681 2.2017681 2.2017681 :EIG00071: 2.3173467 2.3173467 2.3173467 2.4747480 2.4747480 :EIG00076: 2.4747480 2.5105062 2.5105062 2.5434791 2.5434791 :EIG00081: 2.5434791 2.7228612 2.7228612 2.7228612 2.7761733 :EIG00086: 2.8888834 2.8888834 2.8888834 2.9035198 2.9311402 :EIG00091: 2.9311402 2.9311402 ******************************************************** :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 0.569936 0.600167 2.00000000 :BAN00027: 27 0.572510 0.625649 2.00000000 :BAN00028: 28 0.573413 0.626635 2.00000000 :BAN00029: 29 0.601561 0.684241 2.00000000 :BAN00030: 30 0.614337 0.685212 2.00000000 :BAN00031: 31 0.618177 0.690129 2.00000000 :BAN00032: 32 0.655021 0.722533 2.00000000 :BAN00033: 33 0.671920 0.722533 2.00000000 :BAN00034: 34 0.672493 0.731342 2.00000000 :BAN00035: 35 0.693857 0.738458 2.00000000 :BAN00036: 36 0.694060 0.741371 2.00000000 :BAN00037: 37 0.748929 0.787738 0.00000000 :BAN00038: 38 0.753956 0.789175 0.00000000 :BAN00039: 39 0.778321 0.884149 0.00000000 :BAN00040: 40 0.778867 0.974477 0.00000000 :BAN00041: 41 0.900010 1.152175 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.)= 0.74137 :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 = 0.81409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1747 0.0240 2.1531 4.2910 0.0000 1.4155 2.5851 2.1742 0.0000 0.0000 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 -3.1457 0.0001 -3.1439 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 0.2251 0.4657 0.3724 6.1746 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.470303 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9167 0.1574 0.0137 0.3400 0.5767 0.0000 0.0327 0.0523 0.0724 0.0000 0.0000 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 -3.1493 0.0005 -3.1484 0.0004 -3.1474 0.0002 -3.1467 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: 0.7499 0.2187 0.9162 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268063 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261591794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9470828709 = 26.2399683508 sum_i Sigma_oo(i)*n(i)/2= 81.4449314389 *n/2= 81.5508106076 :EORB -1.05947650594 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.660 0.000 0.000 -96.660 :1S 001: 1S -513.044501287 Ry :2S 001: 2S -58.976730898 Ry :2PP001: 2P* -50.678283561 Ry :2P 001: 2P -49.760913841 Ry :3S 001: 3S -5.638538514 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.563 0.000 0.000 173.563 :1S 002: 1S -130.050229407 Ry :2S 002: 2S -9.058018183 Ry :2PP002: 2P* -5.859076713 Ry :2P 002: 2P -5.811587151 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245766 0.000000 14883.068752 14889.314518 :RTO002: 2 7.329125 0.000000 1886.294921 1893.624046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0000585 for atom 1 spin 1) 0.0000330 :BIG check (qbig,qrms,qtot) 0.195D-04 0.295D-04 0.330D-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 6.61796 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000115 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9464 Expected 0.0984 Next 0.0778 All 1.0543 :INFO : Bounds 0.411D-01 0.200D+00 0.129D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.946 PRED 0.098 NEXT 0.078 :INFO : DMIXM and Projections 0.411D-01 0.778D-01 :DIRP : |BROYD|= 0.177D-04 |PRATT|= 0.106D-04 ANGLE= 60.4 DEGREES :DIRB : |BROYD|= 0.297D-04 |PRATT|= 0.401D-04 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.284 0.000 0.000 12.284 partial forces :FOR002: 2.ATOM 7.057 0.000 0.000 -7.057 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.092 7.092 7.092 partial forces :FCA002: 2.ATOM -4.074 -4.074 -4.074 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.092170328 7.092170328 7.092170328 partial forces :FGL002: 2.ATOM -4.074360632 -4.074360632 -4.074360632 partial forces