------- FeSi.scf0 -------- --------- :ITE815:815. 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 = 2.58832 *10**21 V / m**2 V20 TOT/SRF= 2.24155 0.10738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29416 0.00000 0.00000 -1.29416 0.00000 0.00000 0.00000 -1.29416 0.00000 0.00000 -1.29416 0.00000 0.00000 0.00000 2.58832 0.00000 0.00000 2.58832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38454E+00 :EFG002: EFG = -3.10687 *10**21 V / m**2 V20 TOT/SRF= -2.69063 0.05498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55343 0.00000 0.00000 1.55343 0.00000 0.00000 0.00000 1.55343 0.00000 0.00000 1.55343 0.00000 0.00000 0.00000 -3.10687 0.00000 0.00000 -3.10687 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 108.672 0.000 0.000 108.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.517 0.000 0.000 -180.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600423E-03 :DEN : DENSITY INTEGRALS = -5375.781592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14040 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: -3.1571094 -3.1571094 -3.1571094 -3.1531043 -3.1434810 :EIG00006: -3.1434810 -3.1434810 -3.1398002 -3.1398002 -3.1384368 :EIG00011: -3.1384368 -3.1384368 -0.1816434 0.2045743 0.2045743 :EIG00016: 0.2045743 0.4033288 0.4033288 0.4033288 0.5105716 :EIG00021: 0.5105716 0.5105716 0.5385054 0.5579869 0.5579869 :EIG00026: 0.5745415 0.5745415 0.5745415 0.6181236 0.6181236 :EIG00031: 0.6181236 0.7224716 0.7224716 0.7224716 0.7326749 :EIG00036: 0.7326749 0.7872553 0.7872553 0.7872553 0.9744712 :EIG00041: 0.9744712 0.9744712 1.0159503 1.0159503 1.0604181 :EIG00046: 1.0604181 1.0604181 1.1732713 1.2533796 1.2533796 :EIG00051: 1.2533796 1.3936247 1.3936247 1.3936247 1.4906911 :EIG00056: 1.5382485 1.5427399 1.5427399 1.5427399 1.8746515 :EIG00061: 1.8746515 2.0495847 2.0495847 2.0495847 2.1080417 :EIG00066: 2.1494745 2.1494745 2.2017884 2.2017884 2.2017884 :EIG00071: 2.3173532 2.3173532 2.3173532 2.4747531 2.4747531 :EIG00076: 2.4747531 2.5105242 2.5105242 2.5434784 2.5434784 :EIG00081: 2.5434784 2.7228599 2.7228599 2.7228599 2.7761825 :EIG00086: 2.8888771 2.8888771 2.8888771 2.9035311 2.9311482 :EIG00091: 2.9311482 2.9311482 ******************************************************** :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 0.569884 0.600117 2.00000000 :BAN00027: 27 0.572458 0.625598 2.00000000 :BAN00028: 28 0.573361 0.626585 2.00000000 :BAN00029: 29 0.601510 0.684155 2.00000000 :BAN00030: 30 0.614304 0.685123 2.00000000 :BAN00031: 31 0.618124 0.690052 2.00000000 :BAN00032: 32 0.654968 0.722472 2.00000000 :BAN00033: 33 0.671864 0.722472 2.00000000 :BAN00034: 34 0.672437 0.731243 2.00000000 :BAN00035: 35 0.693807 0.738383 2.00000000 :BAN00036: 36 0.694000 0.741312 2.00000000 :BAN00037: 37 0.748864 0.787690 0.00000000 :BAN00038: 38 0.753895 0.789128 0.00000000 :BAN00039: 39 0.778252 0.884110 0.00000000 :BAN00040: 40 0.778798 0.974471 0.00000000 :BAN00041: 41 0.899957 1.152190 0.00000000 Energy to separate low and high energystates: -0.23164 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74131 :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 = 0.81398 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1752 0.0240 2.1531 4.2910 0.0000 1.4163 2.5844 2.1745 0.0000 0.0000 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 -3.1458 0.0001 -3.1440 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 6.1751 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.425149 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 0.1574 0.0137 0.3400 0.5766 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 -3.1494 0.0005 -3.1485 0.0004 -3.1475 0.0002 -3.1468 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 0.9160 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.267851 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.265249804 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9515701883 = 26.2406520187 sum_i Sigma_oo(i)*n(i)/2= 81.4490556877 *n/2= 81.5608822208 :EORB -1.06111825875 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.463 0.000 0.000 -96.463 :1S 001: 1S -513.044647742 Ry :2S 001: 2S -58.976859999 Ry :2PP001: 2P* -50.678415219 Ry :2P 001: 2P -49.761045260 Ry :3S 001: 3S -5.638630735 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.478 0.000 0.000 173.478 :1S 002: 1S -130.050169607 Ry :2S 002: 2S -9.057966085 Ry :2PP002: 2P* -5.859024100 Ry :2P 002: 2P -5.811534573 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245805 0.000000 14883.069628 14889.315434 :RTO002: 2 7.328611 0.000000 1886.294540 1893.623151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6640593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6880140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9912921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002450 :DIS : CHARGE DISTANCE ( 0.0005835 for atom 1 spin 1) 0.0004142 :BIG check (qbig,qrms,qtot) 0.195D-03 0.316D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61838 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000789 :REDuction and DMIX in Broyd: 1.0992 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6879800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714945 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.209 0.000 0.000 12.209 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 7.049 7.049 7.049 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 7.048869060 7.048869060 7.048869060 partial forces :FGL002: 2.ATOM -4.063968328 -4.063968328 -4.063968328 partial forces ------- FeSi.scf0 -------- --------- :ITE816:816. 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 = 2.58808 *10**21 V / m**2 V20 TOT/SRF= 2.24134 0.10738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29404 0.00000 0.00000 -1.29404 0.00000 0.00000 0.00000 -1.29404 0.00000 0.00000 -1.29404 0.00000 0.00000 0.00000 2.58808 0.00000 0.00000 2.58808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38453E+00 :EFG002: EFG = -3.10686 *10**21 V / m**2 V20 TOT/SRF= -2.69062 0.05498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55343 0.00000 0.00000 1.55343 0.00000 0.00000 0.00000 1.55343 0.00000 0.00000 1.55343 0.00000 0.00000 0.00000 -3.10686 0.00000 0.00000 -3.10686 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 108.685 0.000 0.000 108.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.517 0.000 0.000 -180.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600401E-03 :DEN : DENSITY INTEGRALS = -5375.783556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERY:v0,v0c,v0x -0.84014 0.00000 -0.84014 v5,v5c,v5x -0.84014 0.00000 -0.84014 :VZERX:v0,v0c,v0x 0.14040 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: -3.1570894 -3.1570894 -3.1570894 -3.1530843 -3.1434624 :EIG00006: -3.1434624 -3.1434624 -3.1397815 -3.1397815 -3.1384181 :EIG00011: -3.1384181 -3.1384181 -0.1816448 0.2045738 0.2045738 :EIG00016: 0.2045738 0.4033310 0.4033310 0.4033310 0.5105784 :EIG00021: 0.5105784 0.5105784 0.5385161 0.5579953 0.5579953 :EIG00026: 0.5745527 0.5745527 0.5745527 0.6181322 0.6181322 :EIG00031: 0.6181322 0.7224852 0.7224852 0.7224852 0.7326901 :EIG00036: 0.7326901 0.7872700 0.7872700 0.7872700 0.9744775 :EIG00041: 0.9744775 0.9744775 1.0159575 1.0159575 1.0604248 :EIG00046: 1.0604248 1.0604248 1.1732741 1.2533831 1.2533831 :EIG00051: 1.2533831 1.3936236 1.3936236 1.3936236 1.4906922 :EIG00056: 1.5382494 1.5427408 1.5427408 1.5427408 1.8746507 :EIG00061: 1.8746507 2.0495845 2.0495845 2.0495845 2.1080427 :EIG00066: 2.1494730 2.1494730 2.2017867 2.2017867 2.2017867 :EIG00071: 2.3173530 2.3173530 2.3173530 2.4747529 2.4747529 :EIG00076: 2.4747529 2.5105221 2.5105221 2.5434790 2.5434790 :EIG00081: 2.5434790 2.7228609 2.7228609 2.7228609 2.7761812 :EIG00086: 2.8888796 2.8888796 2.8888796 2.9035318 2.9311486 :EIG00091: 2.9311486 2.9311486 ******************************************************** :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 0.569895 0.600126 2.00000000 :BAN00027: 27 0.572468 0.625610 2.00000000 :BAN00028: 28 0.573372 0.626597 2.00000000 :BAN00029: 29 0.601520 0.684168 2.00000000 :BAN00030: 30 0.614311 0.685136 2.00000000 :BAN00031: 31 0.618132 0.690066 2.00000000 :BAN00032: 32 0.654981 0.722485 2.00000000 :BAN00033: 33 0.671877 0.722485 2.00000000 :BAN00034: 34 0.672449 0.731258 2.00000000 :BAN00035: 35 0.693822 0.738397 2.00000000 :BAN00036: 36 0.694015 0.741327 2.00000000 :BAN00037: 37 0.748879 0.787703 0.00000000 :BAN00038: 38 0.753910 0.789141 0.00000000 :BAN00039: 39 0.778267 0.884120 0.00000000 :BAN00040: 40 0.778813 0.974477 0.00000000 :BAN00041: 41 0.899969 1.152189 0.00000000 Energy to separate low and high energystates: -0.23164 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74133 :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 = 0.81400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993521 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1751 0.0240 2.1531 4.2910 0.0000 1.4163 2.5843 2.1745 0.0000 0.0000 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 -3.1458 0.0001 -3.1440 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 6.1750 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.425464 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840411 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 0.1574 0.0137 0.3400 0.5766 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 -3.1485 0.0004 -3.1474 0.0002 -3.1468 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 0.9161 0.4315 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.267792 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.264417904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9515701883 = 26.2406520187 sum_i Sigma_oo(i)*n(i)/2= 81.4490556877 *n/2= 81.5608822208 :EORB -1.06111825875 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.473 0.000 0.000 -96.473 :1S 001: 1S -513.044613842 Ry :2S 001: 2S -58.976828463 Ry :2PP001: 2P* -50.678383214 Ry :2P 001: 2P -49.761013300 Ry :3S 001: 3S -5.638610745 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.478 0.000 0.000 173.478 :1S 002: 1S -130.050177954 Ry :2S 002: 2S -9.057973050 Ry :2PP002: 2P* -5.859031159 Ry :2P 002: 2P -5.811541626 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245824 0.000000 14883.069369 14889.315193 :RTO002: 2 7.328705 0.000000 1886.294560 1893.623266 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6642545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6879798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002015 :DIS : CHARGE DISTANCE ( 0.0004768 for atom 1 spin 1) 0.0003391 :BIG check (qbig,qrms,qtot) 0.159D-03 0.259D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61837 DISTAN 0.0000515 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000642 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8326 Expected 1.0000 Next 0.2025 All 0.8152 :INFO : Bounds 0.307D-01 0.200D+00 0.494D+00 0.307D-01 :DIRM : MEMORY 1/8 RESCALE 4.875 RED 0.833 PRED 1.000 NEXT 0.203 :INFO : DMIXM and Projections 0.307D-01 0.203D+00 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.337D-04 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.703D-03 |PRATT|= 0.164D-03 ANGLE= 0.5 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6878294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714918 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.212 0.000 0.000 12.212 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 7.051 7.051 7.051 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 7.050601111 7.050601111 7.050601111 partial forces :FGL002: 2.ATOM -4.063968328 -4.063968328 -4.063968328 partial forces ------- FeSi.scf0 -------- --------- :ITE817:817. 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 = 2.58682 *10**21 V / m**2 V20 TOT/SRF= 2.24025 0.10738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29341 0.00000 0.00000 -1.29341 0.00000 0.00000 0.00000 -1.29341 0.00000 0.00000 -1.29341 0.00000 0.00000 0.00000 2.58682 0.00000 0.00000 2.58682 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 = 0.38451E+00 :EFG002: EFG = -3.10683 *10**21 V / m**2 V20 TOT/SRF= -2.69059 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 1.55342 0.00000 0.00000 1.55342 0.00000 0.00000 0.00000 1.55342 0.00000 0.00000 1.55342 0.00000 0.00000 0.00000 -3.10683 0.00000 0.00000 -3.10683 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 108.757 0.000 0.000 108.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.512 0.000 0.000 -180.512 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889570E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600277E-03 :DEN : DENSITY INTEGRALS = -5375.791884 (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: -3.1570032 -3.1570032 -3.1570032 -3.1529977 -3.1433836 :EIG00006: -3.1433836 -3.1433836 -3.1397025 -3.1397025 -3.1383389 :EIG00011: -3.1383389 -3.1383389 -0.1816508 0.2045711 0.2045711 :EIG00016: 0.2045711 0.4033400 0.4033400 0.4033400 0.5106077 :EIG00021: 0.5106077 0.5106077 0.5385624 0.5580312 0.5580312 :EIG00026: 0.5746001 0.5746001 0.5746001 0.6181684 0.6181684 :EIG00031: 0.6181684 0.7225431 0.7225431 0.7225431 0.7327545 :EIG00036: 0.7327545 0.7873332 0.7873332 0.7873332 0.9745044 :EIG00041: 0.9745044 0.9745044 1.0159877 1.0159877 1.0604533 :EIG00046: 1.0604533 1.0604533 1.1732858 1.2533978 1.2533978 :EIG00051: 1.2533978 1.3936188 1.3936188 1.3936188 1.4906966 :EIG00056: 1.5382526 1.5427444 1.5427444 1.5427444 1.8746470 :EIG00061: 1.8746470 2.0495833 2.0495833 2.0495833 2.1080473 :EIG00066: 2.1494661 2.1494661 2.2017794 2.2017794 2.2017794 :EIG00071: 2.3173517 2.3173517 2.3173517 2.4747520 2.4747520 :EIG00076: 2.4747520 2.5105131 2.5105131 2.5434813 2.5434813 :EIG00081: 2.5434813 2.7228648 2.7228648 2.7228648 2.7761753 :EIG00086: 2.8888902 2.8888902 2.8888902 2.9035346 2.9311501 :EIG00091: 2.9311501 2.9311501 ******************************************************** :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 0.600164 2.00000000 :BAN00027: 27 0.572515 0.625663 2.00000000 :BAN00028: 28 0.573418 0.626651 2.00000000 :BAN00029: 29 0.601561 0.684225 2.00000000 :BAN00030: 30 0.614341 0.685192 2.00000000 :BAN00031: 31 0.618168 0.690125 2.00000000 :BAN00032: 32 0.655038 0.722543 2.00000000 :BAN00033: 33 0.671931 0.722543 2.00000000 :BAN00034: 34 0.672503 0.731322 2.00000000 :BAN00035: 35 0.693885 0.738458 2.00000000 :BAN00036: 36 0.694076 0.741388 2.00000000 :BAN00037: 37 0.748947 0.787757 0.00000000 :BAN00038: 38 0.753974 0.789195 0.00000000 :BAN00039: 39 0.778330 0.884163 0.00000000 :BAN00040: 40 0.778876 0.974504 0.00000000 :BAN00041: 41 0.900017 1.152187 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74139 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993147 :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 1.4162 2.5842 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 0.3725 6.1746 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.427096 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 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 0.4316 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.267545 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.260872765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9515701883 = 26.2406520187 sum_i Sigma_oo(i)*n(i)/2= 81.4490556877 *n/2= 81.5608822208 :EORB -1.06111825875 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.527 0.000 0.000 -96.527 :1S 001: 1S -513.044469963 Ry :2S 001: 2S -58.976694629 Ry :2PP001: 2P* -50.678247401 Ry :2P 001: 2P -49.760877677 Ry :3S 001: 3S -5.638525454 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.476 0.000 0.000 173.476 :1S 002: 1S -130.050214077 Ry :2S 002: 2S -9.058003238 Ry :2PP002: 2P* -5.859061750 Ry :2P 002: 2P -5.811572192 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245906 0.000000 14883.068276 14889.314181 :RTO002: 2 7.329112 0.000000 1886.294656 1893.623767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914235 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6878297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0000852 for atom 1 spin 1) 0.0000502 :BIG check (qbig,qrms,qtot) 0.284D-04 0.433D-04 0.502D-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 6.61828 DISTAN 0.0000210 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000115 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.3151 Expected 0.2025 Next 0.9971 All 0.1898 :INFO : Bounds 0.613D-01 0.200D+00 0.100D+00 0.613D-01 :DIRM : MEMORY 2/8 RESCALE 4.059 RED 0.315 PRED 0.203 NEXT 0.997 :INFO : DMIXM and Projections 0.613D-01 0.997D+00 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.229D-04 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.629D-04 |PRATT|= 0.618D-04 ANGLE= 1.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6878201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.230 0.000 0.000 12.230 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 7.061 7.061 7.061 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 7.060993415 7.060993415 7.060993415 partial forces :FGL002: 2.ATOM -4.062236277 -4.062236277 -4.062236277 partial forces ------- FeSi.scf0 -------- --------- :ITE818:818. 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 = 2.58642 *10**21 V / m**2 V20 TOT/SRF= 2.23990 0.10738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29321 0.00000 0.00000 -1.29321 0.00000 0.00000 0.00000 -1.29321 0.00000 0.00000 -1.29321 0.00000 0.00000 0.00000 2.58642 0.00000 0.00000 2.58642 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 = 0.38451E+00 :EFG002: EFG = -3.10680 *10**21 V / m**2 V20 TOT/SRF= -2.69056 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 1.55340 0.00000 0.00000 1.55340 0.00000 0.00000 0.00000 1.55340 0.00000 0.00000 1.55340 0.00000 0.00000 0.00000 -3.10680 0.00000 0.00000 -3.10680 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 108.783 0.000 0.000 108.783 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 0.1889571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600220E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600220E-03 :DEN : DENSITY INTEGRALS = -5375.791812 (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: -3.1570010 -3.1570010 -3.1570010 -3.1529955 -3.1433842 :EIG00006: -3.1433842 -3.1433842 -3.1397031 -3.1397031 -3.1383395 :EIG00011: -3.1383395 -3.1383395 -0.1816512 0.2045707 0.2045707 :EIG00016: 0.2045707 0.4033397 0.4033397 0.4033397 0.5106082 :EIG00021: 0.5106082 0.5106082 0.5385632 0.5580315 0.5580315 :EIG00026: 0.5745998 0.5745998 0.5745998 0.6181679 0.6181679 :EIG00031: 0.6181679 0.7225432 0.7225432 0.7225432 0.7327538 :EIG00036: 0.7327538 0.7873340 0.7873340 0.7873340 0.9745047 :EIG00041: 0.9745047 0.9745047 1.0159877 1.0159877 1.0604526 :EIG00046: 1.0604526 1.0604526 1.1732855 1.2533974 1.2533974 :EIG00051: 1.2533974 1.3936183 1.3936183 1.3936183 1.4906964 :EIG00056: 1.5382524 1.5427439 1.5427439 1.5427439 1.8746465 :EIG00061: 1.8746465 2.0495829 2.0495829 2.0495829 2.1080475 :EIG00066: 2.1494657 2.1494657 2.2017790 2.2017790 2.2017790 :EIG00071: 2.3173512 2.3173512 2.3173512 2.4747516 2.4747516 :EIG00076: 2.4747516 2.5105125 2.5105125 2.5434808 2.5434808 :EIG00081: 2.5434808 2.7228643 2.7228643 2.7228643 2.7761748 :EIG00086: 2.8888901 2.8888901 2.8888901 2.9035345 2.9311498 :EIG00091: 2.9311498 2.9311498 ******************************************************** :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 0.600164 2.00000000 :BAN00027: 27 0.572515 0.625664 2.00000000 :BAN00028: 28 0.573418 0.626651 2.00000000 :BAN00029: 29 0.601561 0.684224 2.00000000 :BAN00030: 30 0.614341 0.685192 2.00000000 :BAN00031: 31 0.618168 0.690124 2.00000000 :BAN00032: 32 0.655039 0.722543 2.00000000 :BAN00033: 33 0.671931 0.722543 2.00000000 :BAN00034: 34 0.672503 0.731321 2.00000000 :BAN00035: 35 0.693885 0.738457 2.00000000 :BAN00036: 36 0.694076 0.741388 2.00000000 :BAN00037: 37 0.748947 0.787758 0.00000000 :BAN00038: 38 0.753974 0.789195 0.00000000 :BAN00039: 39 0.778330 0.884163 0.00000000 :BAN00040: 40 0.778876 0.974505 0.00000000 :BAN00041: 41 0.900016 1.152187 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74139 :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 = 0.81406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993143 :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 1.4162 2.5842 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 0.3725 6.1746 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.427661 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840578 :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 0.4316 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.267553 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999997 :SUM : SUM OF EIGENVALUES = -51.260870379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9515701883 = 26.2406520187 sum_i Sigma_oo(i)*n(i)/2= 81.4490556877 *n/2= 81.5608822208 :EORB -1.06111825875 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.546 0.000 0.000 -96.546 :1S 001: 1S -513.044470900 Ry :2S 001: 2S -58.976695538 Ry :2PP001: 2P* -50.678248342 Ry :2P 001: 2P -49.760878614 Ry :3S 001: 3S -5.638525139 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 -130.050215204 Ry :2S 002: 2S -9.058004268 Ry :2PP002: 2P* -5.859062788 Ry :2P 002: 2P -5.811573229 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245904 0.000000 14883.068300 14889.314203 :RTO002: 2 7.329118 0.000000 1886.294672 1893.623790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6878205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0000785 for atom 1 spin 1) 0.0000456 :BIG check (qbig,qrms,qtot) 0.262D-04 0.398D-04 0.456D-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 6.61827 DISTAN 0.0000193 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9180 Expected 0.9971 Next 0.2054 All 0.9158 :INFO : Bounds 0.670D-01 0.200D+00 0.487D+00 0.670D-01 :DIRM : MEMORY 3/8 RESCALE 3.775 RED 0.918 PRED 0.997 NEXT 0.205 :INFO : DMIXM and Projections 0.670D-01 0.205D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.214D-04 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.633D-03 |PRATT|= 0.613D-04 ANGLE= 4.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714808 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.237 0.000 0.000 12.237 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 7.065 7.065 7.065 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 7.065034867 7.065034867 7.065034867 partial forces :FGL002: 2.ATOM -4.060504227 -4.060504227 -4.060504227 partial forces ------- FeSi.scf0 -------- --------- :ITE819:819. 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 = 2.58270 *10**21 V / m**2 V20 TOT/SRF= 2.23669 0.10734 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29135 0.00000 0.00000 -1.29135 0.00000 0.00000 0.00000 -1.29135 0.00000 0.00000 -1.29135 0.00000 0.00000 0.00000 2.58270 0.00000 0.00000 2.58270 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 = 0.38451E+00 :EFG002: EFG = -3.10644 *10**21 V / m**2 V20 TOT/SRF= -2.69026 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 1.55322 0.00000 0.00000 1.55322 0.00000 0.00000 0.00000 1.55322 0.00000 0.00000 1.55322 0.00000 0.00000 0.00000 -3.10644 0.00000 0.00000 -3.10644 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 109.047 0.000 0.000 109.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.424 0.000 0.000 -180.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599638E-03 :DEN : DENSITY INTEGRALS = -5375.790459 (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: -3.1569858 -3.1569858 -3.1569858 -3.1529799 -3.1433962 :EIG00006: -3.1433962 -3.1433962 -3.1397151 -3.1397151 -3.1383513 :EIG00011: -3.1383513 -3.1383513 -0.1816547 0.2045667 0.2045667 :EIG00016: 0.2045667 0.4033361 0.4033361 0.4033361 0.5106102 :EIG00021: 0.5106102 0.5106102 0.5385681 0.5580316 0.5580316 :EIG00026: 0.5745933 0.5745933 0.5745933 0.6181611 0.6181611 :EIG00031: 0.6181611 0.7225405 0.7225405 0.7225405 0.7327416 :EIG00036: 0.7327416 0.7873369 0.7873369 0.7873369 0.9745053 :EIG00041: 0.9745053 0.9745053 1.0159845 1.0159845 1.0604437 :EIG00046: 1.0604437 1.0604437 1.1732819 1.2533932 1.2533932 :EIG00051: 1.2533932 1.3936142 1.3936142 1.3936142 1.4906945 :EIG00056: 1.5382493 1.5427381 1.5427381 1.5427381 1.8746415 :EIG00061: 1.8746415 2.0495788 2.0495788 2.0495788 2.1080490 :EIG00066: 2.1494621 2.1494621 2.2017749 2.2017749 2.2017749 :EIG00071: 2.3173460 2.3173460 2.3173460 2.4747470 2.4747470 :EIG00076: 2.4747470 2.5105078 2.5105078 2.5434758 2.5434758 :EIG00081: 2.5434758 2.7228588 2.7228588 2.7228588 2.7761693 :EIG00086: 2.8888875 2.8888875 2.8888875 2.9035332 2.9311471 :EIG00091: 2.9311471 2.9311471 ******************************************************** :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 0.600159 2.00000000 :BAN00027: 27 0.572511 0.625663 2.00000000 :BAN00028: 28 0.573415 0.626651 2.00000000 :BAN00029: 29 0.601556 0.684214 2.00000000 :BAN00030: 30 0.614338 0.685180 2.00000000 :BAN00031: 31 0.618161 0.690118 2.00000000 :BAN00032: 32 0.655039 0.722540 2.00000000 :BAN00033: 33 0.671929 0.722540 2.00000000 :BAN00034: 34 0.672501 0.731309 2.00000000 :BAN00035: 35 0.693889 0.738452 2.00000000 :BAN00036: 36 0.694076 0.741388 2.00000000 :BAN00037: 37 0.748948 0.787758 0.00000000 :BAN00038: 38 0.753974 0.789196 0.00000000 :BAN00039: 39 0.778327 0.884161 0.00000000 :BAN00040: 40 0.778873 0.974505 0.00000000 :BAN00041: 41 0.900012 1.152183 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74139 :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 = 0.81405 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993135 :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 1.4162 2.5843 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 0.2252 0.4657 0.3725 6.1746 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.433212 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 0.2187 0.9162 0.4316 0.1570 0.5682 0.0136 0.5997 :VZZ002: EFG INSIDE SPHERE 2 = -3.267653 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261087710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9515701883 = 26.2406520187 sum_i Sigma_oo(i)*n(i)/2= 81.4490556877 *n/2= 81.5608822208 :EORB -1.06111825875 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.740 0.000 0.000 -96.740 :1S 001: 1S -513.044490718 Ry :2S 001: 2S -58.976714694 Ry :2PP001: 2P* -50.678267924 Ry :2P 001: 2P -49.760898156 Ry :3S 001: 3S -5.638528333 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.422 0.000 0.000 173.422 :1S 002: 1S -130.050223799 Ry :2S 002: 2S -9.058012424 Ry :2PP002: 2P* -5.859070987 Ry :2P 002: 2P -5.811581425 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245876 0.000000 14883.068625 14889.314502 :RTO002: 2 7.329152 0.000000 1886.294841 1893.623993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000159 for atom 1 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.529D-05 0.805D-05 0.927D-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 6.61815 DISTAN 0.0000058 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000019 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2486 Expected 0.2054 Next 0.9690 All 0.1976 :INFO : Bounds 0.134D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 4/8 RESCALE 3.363 RED 0.249 PRED 0.205 NEXT 0.969 :INFO : DMIXM and Projections 0.103D+00 0.969D+00 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.882D-05 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.213D-04 |PRATT|= 0.184D-04 ANGLE= 17.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714809 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.307 0.000 0.000 12.307 partial forces :FOR002: 2.ATOM 7.002 0.000 0.000 -7.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.105 7.105 7.105 partial forces :FCA002: 2.ATOM -4.043 -4.043 -4.043 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.105449384 7.105449384 7.105449384 partial forces :FGL002: 2.ATOM -4.042606369 -4.042606369 -4.042606369 partial forces ------- FeSi.scf0 -------- --------- :ITE820:820. 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 = 2.58306 *10**21 V / m**2 V20 TOT/SRF= 2.23700 0.10734 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29153 0.00000 0.00000 -1.29153 0.00000 0.00000 0.00000 -1.29153 0.00000 0.00000 -1.29153 0.00000 0.00000 0.00000 2.58306 0.00000 0.00000 2.58306 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 = 0.38451E+00 :EFG002: EFG = -3.10643 *10**21 V / m**2 V20 TOT/SRF= -2.69025 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 1.55322 0.00000 0.00000 1.55322 0.00000 0.00000 0.00000 1.55322 0.00000 0.00000 1.55322 0.00000 0.00000 0.00000 -3.10643 0.00000 0.00000 -3.10643 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 109.051 0.000 0.000 109.051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.429 0.000 0.000 -180.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599603E-03 :DEN : DENSITY INTEGRALS = -5375.790565 (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: -3.1569850 -3.1569850 -3.1569850 -3.1529792 -3.1433951 :EIG00006: -3.1433951 -3.1433951 -3.1397140 -3.1397140 -3.1383502 :EIG00011: -3.1383502 -3.1383502 -0.1816549 0.2045665 0.2045665 :EIG00016: 0.2045665 0.4033361 0.4033361 0.4033361 0.5106103 :EIG00021: 0.5106103 0.5106103 0.5385684 0.5580319 0.5580319 :EIG00026: 0.5745939 0.5745939 0.5745939 0.6181615 0.6181615 :EIG00031: 0.6181615 0.7225411 0.7225411 0.7225411 0.7327424 :EIG00036: 0.7327424 0.7873375 0.7873375 0.7873375 0.9745054 :EIG00041: 0.9745054 0.9745054 1.0159847 1.0159847 1.0604440 :EIG00046: 1.0604440 1.0604440 1.1732819 1.2533933 1.2533933 :EIG00051: 1.2533933 1.3936140 1.3936140 1.3936140 1.4906944 :EIG00056: 1.5382492 1.5427380 1.5427380 1.5427380 1.8746413 :EIG00061: 1.8746413 2.0495786 2.0495786 2.0495786 2.1080487 :EIG00066: 2.1494618 2.1494618 2.2017746 2.2017746 2.2017746 :EIG00071: 2.3173458 2.3173458 2.3173458 2.4747468 2.4747468 :EIG00076: 2.4747468 2.5105075 2.5105075 2.5434757 2.5434757 :EIG00081: 2.5434757 2.7228587 2.7228587 2.7228587 2.7761691 :EIG00086: 2.8888875 2.8888875 2.8888875 2.9035330 2.9311469 :EIG00091: 2.9311469 2.9311469 ******************************************************** :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 0.600159 2.00000000 :BAN00027: 27 0.572511 0.625664 2.00000000 :BAN00028: 28 0.573415 0.626652 2.00000000 :BAN00029: 29 0.601556 0.684215 2.00000000 :BAN00030: 30 0.614338 0.685181 2.00000000 :BAN00031: 31 0.618161 0.690118 2.00000000 :BAN00032: 32 0.655039 0.722541 2.00000000 :BAN00033: 33 0.671929 0.722541 2.00000000 :BAN00034: 34 0.672502 0.731310 2.00000000 :BAN00035: 35 0.693889 0.738452 2.00000000 :BAN00036: 36 0.694077 0.741388 2.00000000 :BAN00037: 37 0.748948 0.787758 0.00000000 :BAN00038: 38 0.753975 0.789196 0.00000000 :BAN00039: 39 0.778328 0.884162 0.00000000 :BAN00040: 40 0.778874 0.974505 0.00000000 :BAN00041: 41 0.900012 1.152182 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74139 :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 = 0.81390 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1754 0.0240 2.1531 4.2910 0.0000 1.4160 2.5859 2.1735 0.0000 0.0000 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 0.4656 0.3726 6.1753 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.494899 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1573 0.0137 0.3399 0.5766 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 0.9160 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268290 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261523718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9412987114 = 26.2390147399 sum_i Sigma_oo(i)*n(i)/2= 81.4390637573 *n/2= 81.5434149045 :EORB -1.0590027208 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.744 0.000 0.000 -96.744 :1S 001: 1S -513.044488417 Ry :2S 001: 2S -58.976713024 Ry :2PP001: 2P* -50.678266170 Ry :2P 001: 2P -49.760896409 Ry :3S 001: 3S -5.638527315 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.427 0.000 0.000 173.427 :1S 002: 1S -130.050223968 Ry :2S 002: 2S -9.058012725 Ry :2PP002: 2P* -5.859071280 Ry :2P 002: 2P -5.811581719 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245299 0.000000 14883.068609 14889.313908 :RTO002: 2 7.328532 0.000000 1886.294850 1893.623382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6638221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002541 :DIS : CHARGE DISTANCE ( 0.0005426 for atom 1 spin 1) 0.0003984 :BIG check (qbig,qrms,qtot) 0.181D-03 0.300D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61814 DISTAN 0.0000885 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000820 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 32.0086 Expected 0.9690 Next 0.0209 All 37.9072 :INFO : Bounds 0.516D-01 0.200D+00 0.478D+01 0.516D-01 :DIRM : MEMORY 5/8 RESCALE 3.464 RED 32.009 PRED 0.969 NEXT 0.021 :INFO : DMIXM and Projections 0.516D-01 0.209D-01 :DIRP : |BROYD|= 0.513D-05 |PRATT|= 0.692D-04 ANGLE= 142.3 DEGREES :DIRB : |BROYD|= 0.250D-04 |PRATT|= 0.352D-03 ANGLE= 161.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.307 0.000 0.000 12.307 partial forces :FOR002: 2.ATOM 7.002 0.000 0.000 -7.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.105 7.105 7.105 partial forces :FCA002: 2.ATOM -4.043 -4.043 -4.043 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.105449384 7.105449384 7.105449384 partial forces :FGL002: 2.ATOM -4.042606369 -4.042606369 -4.042606369 partial forces ------- FeSi.scf0 -------- --------- :ITE821:821. 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 = 2.58273 *10**21 V / m**2 V20 TOT/SRF= 2.23671 0.10734 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29136 0.00000 0.00000 -1.29136 0.00000 0.00000 0.00000 -1.29136 0.00000 0.00000 -1.29136 0.00000 0.00000 0.00000 2.58273 0.00000 0.00000 2.58273 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 = 0.38451E+00 :EFG002: EFG = -3.10643 *10**21 V / m**2 V20 TOT/SRF= -2.69024 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 1.55321 0.00000 0.00000 1.55321 0.00000 0.00000 0.00000 1.55321 0.00000 0.00000 1.55321 0.00000 0.00000 0.00000 -3.10643 0.00000 0.00000 -3.10643 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 109.054 0.000 0.000 109.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.424 0.000 0.000 -180.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599608E-03 :DEN : DENSITY INTEGRALS = -5375.790295 (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: -3.1569868 -3.1569868 -3.1569868 -3.1529809 -3.1433979 :EIG00006: -3.1433979 -3.1433979 -3.1397168 -3.1397168 -3.1383530 :EIG00011: -3.1383530 -3.1383530 -0.1816547 0.2045666 0.2045666 :EIG00016: 0.2045666 0.4033358 0.4033358 0.4033358 0.5106097 :EIG00021: 0.5106097 0.5106097 0.5385674 0.5580309 0.5580309 :EIG00026: 0.5745923 0.5745923 0.5745923 0.6181602 0.6181602 :EIG00031: 0.6181602 0.7225394 0.7225394 0.7225394 0.7327401 :EIG00036: 0.7327401 0.7873359 0.7873359 0.7873359 0.9745048 :EIG00041: 0.9745048 0.9745048 1.0159839 1.0159839 1.0604429 :EIG00046: 1.0604429 1.0604429 1.1732816 1.2533928 1.2533928 :EIG00051: 1.2533928 1.3936141 1.3936141 1.3936141 1.4906944 :EIG00056: 1.5382491 1.5427378 1.5427378 1.5427378 1.8746413 :EIG00061: 1.8746413 2.0495786 2.0495786 2.0495786 2.1080488 :EIG00066: 2.1494620 2.1494620 2.2017748 2.2017748 2.2017748 :EIG00071: 2.3173458 2.3173458 2.3173458 2.4747468 2.4747468 :EIG00076: 2.4747468 2.5105078 2.5105078 2.5434755 2.5434755 :EIG00081: 2.5434755 2.7228585 2.7228585 2.7228585 2.7761692 :EIG00086: 2.8888872 2.8888872 2.8888872 2.9035331 2.9311469 :EIG00091: 2.9311469 2.9311469 ******************************************************** :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 0.569938 0.600158 2.00000000 :BAN00027: 27 0.572510 0.625662 2.00000000 :BAN00028: 28 0.573414 0.626650 2.00000000 :BAN00029: 29 0.601555 0.684212 2.00000000 :BAN00030: 30 0.614337 0.685179 2.00000000 :BAN00031: 31 0.618160 0.690116 2.00000000 :BAN00032: 32 0.655038 0.722539 2.00000000 :BAN00033: 33 0.671928 0.722539 2.00000000 :BAN00034: 34 0.672500 0.731308 2.00000000 :BAN00035: 35 0.693888 0.738450 2.00000000 :BAN00036: 36 0.694075 0.741387 2.00000000 :BAN00037: 37 0.748946 0.787757 0.00000000 :BAN00038: 38 0.753973 0.789195 0.00000000 :BAN00039: 39 0.778326 0.884160 0.00000000 :BAN00040: 40 0.778872 0.974505 0.00000000 :BAN00041: 41 0.900011 1.152182 0.00000000 Energy to separate low and high energystates: -0.23165 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74139 :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 = 0.81390 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1754 0.0240 2.1531 4.2910 0.0000 1.4160 2.5859 2.1735 0.0000 0.0000 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 0.2250 0.4656 0.3726 6.1753 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.495105 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1573 0.0137 0.3399 0.5766 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 0.9160 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268302 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261629195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9412987114 = 26.2390147399 sum_i Sigma_oo(i)*n(i)/2= 81.4390637573 *n/2= 81.5434149045 :EORB -1.0590027208 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.745 0.000 0.000 -96.745 :1S 001: 1S -513.044493197 Ry :2S 001: 2S -58.976717300 Ry :2PP001: 2P* -50.678270535 Ry :2P 001: 2P -49.760900766 Ry :3S 001: 3S -5.638529861 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.423 0.000 0.000 173.423 :1S 002: 1S -130.050223203 Ry :2S 002: 2S -9.058012019 Ry :2PP002: 2P* -5.859070569 Ry :2P 002: 2P -5.811581009 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245296 0.000000 14883.068646 14889.313942 :RTO002: 2 7.328520 0.000000 1886.294847 1893.623368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6637971 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002594 :DIS : CHARGE DISTANCE ( 0.0005558 for atom 1 spin 1) 0.0004076 :BIG check (qbig,qrms,qtot) 0.185D-03 0.307D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61814 DISTAN 0.0000898 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000837 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0176 Expected 0.0209 Next 0.0137 All 1.0208 :INFO : Bounds 0.505D-01 0.200D+00 0.732D+01 0.505D-01 :DIRM : MEMORY 6/8 RESCALE 3.544 RED 1.018 PRED 0.021 NEXT 0.014 :INFO : DMIXM and Projections 0.505D-01 0.137D-01 :DIRP : |BROYD|= 0.347D-04 |PRATT|= 0.703D-04 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.907D-04 |PRATT|= 0.352D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.309 0.000 0.000 12.309 partial forces :FOR002: 2.ATOM 7.001 0.000 0.000 -7.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.107 7.107 7.107 partial forces :FCA002: 2.ATOM -4.042 -4.042 -4.042 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.106604084 7.106604084 7.106604084 partial forces :FGL002: 2.ATOM -4.042029019 -4.042029019 -4.042029019 partial forces ------- FeSi.scf0 -------- --------- :ITE822:822. 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 = 2.58480 *10**21 V / m**2 V20 TOT/SRF= 2.23850 0.10735 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29240 0.00000 0.00000 -1.29240 0.00000 0.00000 0.00000 -1.29240 0.00000 0.00000 -1.29240 0.00000 0.00000 0.00000 2.58480 0.00000 0.00000 2.58480 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 = 0.38451E+00 :EFG002: EFG = -3.10642 *10**21 V / m**2 V20 TOT/SRF= -2.69024 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 1.55321 0.00000 0.00000 1.55321 0.00000 0.00000 0.00000 1.55321 0.00000 0.00000 1.55321 0.00000 0.00000 0.00000 -3.10642 0.00000 0.00000 -3.10642 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 109.052 0.000 0.000 109.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.450 0.000 0.000 -180.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599527E-03 :DEN : DENSITY INTEGRALS = -5375.790602 (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: -3.1569875 -3.1569875 -3.1569875 -3.1529817 -3.1433933 :EIG00006: -3.1433933 -3.1433933 -3.1397122 -3.1397122 -3.1383484 :EIG00011: -3.1383484 -3.1383484 -0.1816556 0.2045659 0.2045659 :EIG00016: 0.2045659 0.4033358 0.4033358 0.4033358 0.5106093 :EIG00021: 0.5106093 0.5106093 0.5385673 0.5580313 0.5580313 :EIG00026: 0.5745946 0.5745946 0.5745946 0.6181621 0.6181621 :EIG00031: 0.6181621 0.7225413 0.7225413 0.7225413 0.7327442 :EIG00036: 0.7327442 0.7873367 0.7873367 0.7873367 0.9745043 :EIG00041: 0.9745043 0.9745043 1.0159843 1.0159843 1.0604445 :EIG00046: 1.0604445 1.0604445 1.1732815 1.2533933 1.2533933 :EIG00051: 1.2533933 1.3936134 1.3936134 1.3936134 1.4906934 :EIG00056: 1.5382487 1.5427377 1.5427377 1.5427377 1.8746409 :EIG00061: 1.8746409 2.0495778 2.0495778 2.0495778 2.1080475 :EIG00066: 2.1494611 2.1494611 2.2017738 2.2017738 2.2017738 :EIG00071: 2.3173455 2.3173455 2.3173455 2.4747465 2.4747465 :EIG00076: 2.4747465 2.5105069 2.5105069 2.5434754 2.5434754 :EIG00081: 2.5434754 2.7228584 2.7228584 2.7228584 2.7761690 :EIG00086: 2.8888870 2.8888870 2.8888870 2.9035322 2.9311461 :EIG00091: 2.9311461 2.9311461 ******************************************************** :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 0.600160 2.00000000 :BAN00027: 27 0.572512 0.625664 2.00000000 :BAN00028: 28 0.573415 0.626651 2.00000000 :BAN00029: 29 0.601557 0.684216 2.00000000 :BAN00030: 30 0.614338 0.685182 2.00000000 :BAN00031: 31 0.618162 0.690119 2.00000000 :BAN00032: 32 0.655039 0.722541 2.00000000 :BAN00033: 33 0.671929 0.722541 2.00000000 :BAN00034: 34 0.672502 0.731312 2.00000000 :BAN00035: 35 0.693889 0.738453 2.00000000 :BAN00036: 36 0.694076 0.741388 2.00000000 :BAN00037: 37 0.748948 0.787758 0.00000000 :BAN00038: 38 0.753975 0.789196 0.00000000 :BAN00039: 39 0.778328 0.884161 0.00000000 :BAN00040: 40 0.778874 0.974504 0.00000000 :BAN00041: 41 0.900012 1.152182 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 = 0.81390 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1754 0.0240 2.1531 4.2910 0.0000 1.4160 2.5859 2.1735 0.0000 0.0000 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 0.4656 0.3726 6.1753 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.494036 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1573 0.0137 0.3399 0.5766 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 0.9160 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268273 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261519063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9412987114 = 26.2390147399 sum_i Sigma_oo(i)*n(i)/2= 81.4390637573 *n/2= 81.5434149045 :EORB -1.0590027208 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.751 0.000 0.000 -96.751 :1S 001: 1S -513.044486823 Ry :2S 001: 2S -58.976712519 Ry :2PP001: 2P* -50.678265533 Ry :2P 001: 2P -49.760895785 Ry :3S 001: 3S -5.638526917 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.445 0.000 0.000 173.445 :1S 002: 1S -130.050223576 Ry :2S 002: 2S -9.058012879 Ry :2PP002: 2P* -5.859071398 Ry :2P 002: 2P -5.811581839 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245299 0.000000 14883.068618 14889.313917 :RTO002: 2 7.328537 0.000000 1886.294867 1893.623403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6638311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919884 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877182 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002528 :DIS : CHARGE DISTANCE ( 0.0005376 for atom 1 spin 1) 0.0003952 :BIG check (qbig,qrms,qtot) 0.179D-03 0.297D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61814 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000810 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9668 Expected 0.0137 Next 0.0063 All 0.9674 :INFO : Bounds 0.523D-01 0.200D+00 0.159D+02 0.523D-01 :DIRM : MEMORY 7/8 RESCALE 3.607 RED 0.967 PRED 0.014 NEXT 0.006 :INFO : DMIXM and Projections 0.523D-01 0.627D-02 :DIRP : |BROYD|= 0.602D-04 |PRATT|= 0.715D-04 ANGLE= 65.4 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.352D-03 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713163 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 7.005 0.000 0.000 -7.005 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.102 7.102 7.102 partial forces :FCA002: 2.ATOM -4.044 -4.044 -4.044 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 -4.044338420 -4.044338420 -4.044338420 partial forces ------- FeSi.scf0 -------- --------- :ITE823:823. 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 = 2.58813 *10**21 V / m**2 V20 TOT/SRF= 2.24139 0.10736 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29406 0.00000 0.00000 -1.29406 0.00000 0.00000 0.00000 -1.29406 0.00000 0.00000 -1.29406 0.00000 0.00000 0.00000 2.58813 0.00000 0.00000 2.58813 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 = -3.10639 *10**21 V / m**2 V20 TOT/SRF= -2.69021 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 1.55319 0.00000 0.00000 1.55319 0.00000 0.00000 0.00000 1.55319 0.00000 0.00000 1.55319 0.00000 0.00000 0.00000 -3.10639 0.00000 0.00000 -3.10639 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 109.061 0.000 0.000 109.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.486 0.000 0.000 -180.486 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599379E-03 :DEN : DENSITY INTEGRALS = -5375.791006 (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: -3.1569886 -3.1569886 -3.1569886 -3.1529828 -3.1433862 :EIG00006: -3.1433862 -3.1433862 -3.1397051 -3.1397051 -3.1383414 :EIG00011: -3.1383414 -3.1383414 -0.1816572 0.2045645 0.2045645 :EIG00016: 0.2045645 0.4033356 0.4033356 0.4033356 0.5106086 :EIG00021: 0.5106086 0.5106086 0.5385671 0.5580318 0.5580318 :EIG00026: 0.5745982 0.5745982 0.5745982 0.6181650 0.6181650 :EIG00031: 0.6181650 0.7225441 0.7225441 0.7225441 0.7327505 :EIG00036: 0.7327505 0.7873380 0.7873380 0.7873380 0.9745032 :EIG00041: 0.9745032 0.9745032 1.0159849 1.0159849 1.0604468 :EIG00046: 1.0604468 1.0604468 1.1732813 1.2533938 1.2533938 :EIG00051: 1.2533938 1.3936120 1.3936120 1.3936120 1.4906916 :EIG00056: 1.5382480 1.5427372 1.5427372 1.5427372 1.8746400 :EIG00061: 1.8746400 2.0495763 2.0495763 2.0495763 2.1080454 :EIG00066: 2.1494594 2.1494594 2.2017719 2.2017719 2.2017719 :EIG00071: 2.3173448 2.3173448 2.3173448 2.4747459 2.4747459 :EIG00076: 2.4747459 2.5105053 2.5105053 2.5434751 2.5434751 :EIG00081: 2.5434751 2.7228581 2.7228581 2.7228582 2.7761684 :EIG00086: 2.8888865 2.8888865 2.8888865 2.9035306 2.9311447 :EIG00091: 2.9311447 2.9311447 ******************************************************** :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 0.600162 2.00000000 :BAN00027: 27 0.572514 0.625666 2.00000000 :BAN00028: 28 0.573418 0.626653 2.00000000 :BAN00029: 29 0.601559 0.684221 2.00000000 :BAN00030: 30 0.614339 0.685188 2.00000000 :BAN00031: 31 0.618165 0.690123 2.00000000 :BAN00032: 32 0.655041 0.722544 2.00000000 :BAN00033: 33 0.671932 0.722544 2.00000000 :BAN00034: 34 0.672504 0.731318 2.00000000 :BAN00035: 35 0.693890 0.738457 2.00000000 :BAN00036: 36 0.694079 0.741391 2.00000000 :BAN00037: 37 0.748951 0.787759 0.00000000 :BAN00038: 38 0.753977 0.789197 0.00000000 :BAN00039: 39 0.778331 0.884162 0.00000000 :BAN00040: 40 0.778877 0.974503 0.00000000 :BAN00041: 41 0.900015 1.152180 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 = 0.81390 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1753 0.0240 2.1531 4.2910 0.0000 1.4160 2.5858 2.1735 0.0000 0.0000 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 0.4656 0.3726 6.1753 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.492365 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1573 0.0137 0.3399 0.5766 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 0.9160 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268226 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261352782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9412987114 = 26.2390147399 sum_i Sigma_oo(i)*n(i)/2= 81.4390637573 *n/2= 81.5434149045 :EORB -1.0590027208 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.768 0.000 0.000 -96.768 :1S 001: 1S -513.044478234 Ry :2S 001: 2S -58.976706090 Ry :2PP001: 2P* -50.678258817 Ry :2P 001: 2P -49.760889095 Ry :3S 001: 3S -5.638522377 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.477 0.000 0.000 173.477 :1S 002: 1S -130.050224839 Ry :2S 002: 2S -9.058014792 Ry :2PP002: 2P* -5.859073270 Ry :2P 002: 2P -5.811583714 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245302 0.000000 14883.068602 14889.313905 :RTO002: 2 7.328565 0.000000 1886.294903 1893.623468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6638854 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005079 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002414 :DIS : CHARGE DISTANCE ( 0.0005079 for atom 1 spin 1) 0.0003747 :BIG check (qbig,qrms,qtot) 0.169D-03 0.281D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61813 DISTAN 0.0000819 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000767 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.9454 Expected 0.0063 Next 0.0067 All 0.9466 :INFO : Bounds 0.552D-01 0.200D+00 0.149D+02 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.659 RED 0.945 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.552D-01 0.672D-02 :DIRP : |BROYD|= 0.991D-05 |PRATT|= 0.723D-04 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.396D-04 |PRATT|= 0.352D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.293 0.000 0.000 12.293 partial forces :FOR002: 2.ATOM 7.009 0.000 0.000 -7.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.097 7.097 7.097 partial forces :FCA002: 2.ATOM -4.047 -4.047 -4.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.097366480 7.097366480 7.097366480 partial forces :FGL002: 2.ATOM -4.046647821 -4.046647821 -4.046647821 partial forces ------- FeSi.scf0 -------- --------- :ITE824:824. 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 = 2.58878 *10**21 V / m**2 V20 TOT/SRF= 2.24195 0.10736 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29439 0.00000 0.00000 -1.29439 0.00000 0.00000 0.00000 -1.29439 0.00000 0.00000 -1.29439 0.00000 0.00000 0.00000 2.58878 0.00000 0.00000 2.58878 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 = -3.10638 *10**21 V / m**2 V20 TOT/SRF= -2.69021 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 1.55319 0.00000 0.00000 1.55319 0.00000 0.00000 0.00000 1.55319 0.00000 0.00000 1.55319 0.00000 0.00000 0.00000 -3.10638 0.00000 0.00000 -3.10638 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 109.062 0.000 0.000 109.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.487 0.000 0.000 -180.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599377E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599377E-03 :DEN : DENSITY INTEGRALS = -5375.791108 (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: -3.1569887 -3.1569887 -3.1569887 -3.1529830 -3.1433839 :EIG00006: -3.1433839 -3.1433839 -3.1397028 -3.1397028 -3.1383391 :EIG00011: -3.1383391 -3.1383391 -0.1816575 0.2045643 0.2045643 :EIG00016: 0.2045643 0.4033357 0.4033357 0.4033357 0.5106087 :EIG00021: 0.5106087 0.5106087 0.5385673 0.5580322 0.5580322 :EIG00026: 0.5745995 0.5745995 0.5745995 0.6181661 0.6181661 :EIG00031: 0.6181661 0.7225452 0.7225452 0.7225452 0.7327525 :EIG00036: 0.7327525 0.7873386 0.7873386 0.7873386 0.9745031 :EIG00041: 0.9745031 0.9745031 1.0159853 1.0159853 1.0604477 :EIG00046: 1.0604477 1.0604477 1.1732813 1.2533941 1.2533941 :EIG00051: 1.2533941 1.3936118 1.3936118 1.3936118 1.4906912 :EIG00056: 1.5382480 1.5427372 1.5427372 1.5427372 1.8746399 :EIG00061: 1.8746399 2.0495761 2.0495761 2.0495761 2.1080451 :EIG00066: 2.1494590 2.1494590 2.2017715 2.2017715 2.2017715 :EIG00071: 2.3173447 2.3173447 2.3173447 2.4747458 2.4747458 :EIG00076: 2.4747458 2.5105049 2.5105049 2.5434751 2.5434751 :EIG00081: 2.5434751 2.7228582 2.7228582 2.7228582 2.7761684 :EIG00086: 2.8888866 2.8888866 2.8888866 2.9035303 2.9311445 :EIG00091: 2.9311445 2.9311445 ******************************************************** :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 0.569943 0.600163 2.00000000 :BAN00027: 27 0.572515 0.625666 2.00000000 :BAN00028: 28 0.573419 0.626654 2.00000000 :BAN00029: 29 0.601560 0.684223 2.00000000 :BAN00030: 30 0.614340 0.685190 2.00000000 :BAN00031: 31 0.618166 0.690125 2.00000000 :BAN00032: 32 0.655042 0.722545 2.00000000 :BAN00033: 33 0.671933 0.722545 2.00000000 :BAN00034: 34 0.672505 0.731320 2.00000000 :BAN00035: 35 0.693891 0.738458 2.00000000 :BAN00036: 36 0.694080 0.741392 2.00000000 :BAN00037: 37 0.748952 0.787760 0.00000000 :BAN00038: 38 0.753978 0.789198 0.00000000 :BAN00039: 39 0.778333 0.884163 0.00000000 :BAN00040: 40 0.778879 0.974503 0.00000000 :BAN00041: 41 0.900016 1.152180 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 = 0.81390 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1753 0.0240 2.1531 4.2910 0.0000 1.4160 2.5858 2.1735 0.0000 0.0000 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 0.4656 0.3726 6.1752 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.491858 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840341 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1573 0.0137 0.3399 0.5766 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 0.9160 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268213 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261289558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9412987114 = 26.2390147399 sum_i Sigma_oo(i)*n(i)/2= 81.4390637573 *n/2= 81.5434149045 :EORB -1.0590027208 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.770 0.000 0.000 -96.770 :1S 001: 1S -513.044476713 Ry :2S 001: 2S -58.976704324 Ry :2PP001: 2P* -50.678257076 Ry :2P 001: 2P -49.760887352 Ry :3S 001: 3S -5.638520834 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.477 0.000 0.000 173.477 :1S 002: 1S -130.050225923 Ry :2S 002: 2S -9.058015695 Ry :2PP002: 2P* -5.859074186 Ry :2P 002: 2P -5.811584629 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245303 0.000000 14883.068610 14889.313913 :RTO002: 2 7.328574 0.000000 1886.294906 1893.623480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639019 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002373 :DIS : CHARGE DISTANCE ( 0.0004989 for atom 1 spin 1) 0.0003681 :BIG check (qbig,qrms,qtot) 0.166D-03 0.276D-03 0.368D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61814 DISTAN 0.0000805 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000753 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9825 Expected 0.0067 Next 0.0071 All 0.9822 :INFO : Bounds 0.562D-01 0.200D+00 0.140D+02 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.616 RED 0.983 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.562D-01 0.713D-02 :DIRP : |BROYD|= 0.825D-04 |PRATT|= 0.715D-04 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.352D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.292 0.000 0.000 12.292 partial forces :FOR002: 2.ATOM 7.010 0.000 0.000 -7.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.097 7.097 7.097 partial forces :FCA002: 2.ATOM -4.047 -4.047 -4.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.096789130 7.096789130 7.096789130 partial forces :FGL002: 2.ATOM -4.047225171 -4.047225171 -4.047225171 partial forces ------- FeSi.scf0 -------- --------- :ITE825:825. 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 = 2.59381 *10**21 V / m**2 V20 TOT/SRF= 2.24631 0.10738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29691 0.00000 0.00000 -1.29691 0.00000 0.00000 0.00000 -1.29691 0.00000 0.00000 -1.29691 0.00000 0.00000 0.00000 2.59381 0.00000 0.00000 2.59381 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 = -3.10636 *10**21 V / m**2 V20 TOT/SRF= -2.69019 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 1.55318 0.00000 0.00000 1.55318 0.00000 0.00000 0.00000 1.55318 0.00000 0.00000 1.55318 0.00000 0.00000 0.00000 -3.10636 0.00000 0.00000 -3.10636 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 109.086 0.000 0.000 109.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.479 0.000 0.000 -180.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599401E-03 :DEN : DENSITY INTEGRALS = -5375.791885 (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: -3.1569898 -3.1569898 -3.1569898 -3.1529843 -3.1433641 :EIG00006: -3.1433641 -3.1433641 -3.1396829 -3.1396829 -3.1383194 :EIG00011: -3.1383194 -3.1383194 -0.1816598 0.2045623 0.2045623 :EIG00016: 0.2045623 0.4033364 0.4033364 0.4033364 0.5106095 :EIG00021: 0.5106095 0.5106095 0.5385686 0.5580355 0.5580355 :EIG00026: 0.5746104 0.5746104 0.5746104 0.6181757 0.6181757 :EIG00031: 0.6181757 0.7225541 0.7225541 0.7225541 0.7327704 :EIG00036: 0.7327704 0.7873440 0.7873440 0.7873440 0.9745023 :EIG00041: 0.9745023 0.9745023 1.0159886 1.0159886 1.0604552 :EIG00046: 1.0604552 1.0604552 1.1732818 1.2533963 1.2533963 :EIG00051: 1.2533963 1.3936099 1.3936099 1.3936099 1.4906879 :EIG00056: 1.5382477 1.5427376 1.5427376 1.5427376 1.8746392 :EIG00061: 1.8746392 2.0495741 2.0495741 2.0495741 2.1080427 :EIG00066: 2.1494562 2.1494562 2.2017681 2.2017681 2.2017681 :EIG00071: 2.3173440 2.3173440 2.3173440 2.4747454 2.4747454 :EIG00076: 2.4747454 2.5105021 2.5105021 2.5434755 2.5434755 :EIG00081: 2.5434755 2.7228586 2.7228586 2.7228586 2.7761678 :EIG00086: 2.8888876 2.8888876 2.8888876 2.9035282 2.9311432 :EIG00091: 2.9311432 2.9311432 ******************************************************** :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 0.569951 0.600172 2.00000000 :BAN00027: 27 0.572523 0.625673 2.00000000 :BAN00028: 28 0.573427 0.626660 2.00000000 :BAN00029: 29 0.601569 0.684238 2.00000000 :BAN00030: 30 0.614345 0.685206 2.00000000 :BAN00031: 31 0.618176 0.690138 2.00000000 :BAN00032: 32 0.655049 0.722554 2.00000000 :BAN00033: 33 0.671941 0.722554 2.00000000 :BAN00034: 34 0.672513 0.731338 2.00000000 :BAN00035: 35 0.693896 0.738471 2.00000000 :BAN00036: 36 0.694088 0.741399 2.00000000 :BAN00037: 37 0.748960 0.787766 0.00000000 :BAN00038: 38 0.753986 0.789203 0.00000000 :BAN00039: 39 0.778343 0.884168 0.00000000 :BAN00040: 40 0.778889 0.974502 0.00000000 :BAN00041: 41 0.900024 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.)= 0.74140 :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 = 0.81391 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1753 0.0240 2.1531 4.2910 0.0000 1.4160 2.5857 2.1735 0.0000 0.0000 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 0.3726 6.1752 0.6292 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.487505 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 0.1574 0.0137 0.3400 0.5766 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 -3.1492 0.0005 -3.1484 0.0004 -3.1473 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 0.9160 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268098 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.260737551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9412987114 = 26.2390147399 sum_i Sigma_oo(i)*n(i)/2= 81.4390637573 *n/2= 81.5434149045 :EORB -1.0590027208 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.785 0.000 0.000 -96.785 :1S 001: 1S -513.044466803 Ry :2S 001: 2S -58.976690643 Ry :2PP001: 2P* -50.678243824 Ry :2P 001: 2P -49.760874063 Ry :3S 001: 3S -5.638507528 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 -130.050236594 Ry :2S 002: 2S -9.058024294 Ry :2PP002: 2P* -5.859082931 Ry :2P 002: 2P -5.811593365 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245306 0.000000 14883.068709 14889.314015 :RTO002: 2 7.328655 0.000000 1886.294921 1893.623577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6640423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002006 :DIS : CHARGE DISTANCE ( 0.0004214 for atom 1 spin 1) 0.0003110 :BIG check (qbig,qrms,qtot) 0.140D-03 0.233D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61816 DISTAN 0.0000683 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000636 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.8465 Expected 0.0071 Next 0.0093 All 0.8442 :INFO : Bounds 0.666D-01 0.200D+00 0.107D+02 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 3.578 RED 0.847 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.666D-01 0.933D-02 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.712D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.352D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713125 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 7.014 0.000 0.000 -7.014 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.102 7.102 7.102 partial forces :FCA002: 2.ATOM -4.050 -4.050 -4.050 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 -4.049534572 -4.049534572 -4.049534572 partial forces ------- FeSi.scf0 -------- --------- :ITE826:826. 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 = 2.59550 *10**21 V / m**2 V20 TOT/SRF= 2.24777 0.10738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29775 0.00000 0.00000 -1.29775 0.00000 0.00000 0.00000 -1.29775 0.00000 0.00000 -1.29775 0.00000 0.00000 0.00000 2.59550 0.00000 0.00000 2.59550 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 = -3.10635 *10**21 V / m**2 V20 TOT/SRF= -2.69018 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 1.55318 0.00000 0.00000 1.55318 0.00000 0.00000 0.00000 1.55318 0.00000 0.00000 1.55318 0.00000 0.00000 0.00000 -3.10635 0.00000 0.00000 -3.10635 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 109.095 0.000 0.000 109.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.475 0.000 0.000 -180.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889616E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599418E-03 :DEN : DENSITY INTEGRALS = -5375.792166 (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: -3.1569900 -3.1569900 -3.1569900 -3.1529846 -3.1433568 :EIG00006: -3.1433568 -3.1433568 -3.1396756 -3.1396756 -3.1383121 :EIG00011: -3.1383121 -3.1383121 -0.1816607 0.2045616 0.2045616 :EIG00016: 0.2045616 0.4033367 0.4033367 0.4033367 0.5106099 :EIG00021: 0.5106099 0.5106099 0.5385692 0.5580368 0.5580368 :EIG00026: 0.5746145 0.5746145 0.5746145 0.6181793 0.6181793 :EIG00031: 0.6181793 0.7225574 0.7225574 0.7225574 0.7327770 :EIG00036: 0.7327770 0.7873461 0.7873461 0.7873461 0.9745021 :EIG00041: 0.9745021 0.9745021 1.0159898 1.0159898 1.0604580 :EIG00046: 1.0604580 1.0604580 1.1732820 1.2533972 1.2533972 :EIG00051: 1.2533972 1.3936092 1.3936092 1.3936092 1.4906867 :EIG00056: 1.5382477 1.5427377 1.5427377 1.5427377 1.8746389 :EIG00061: 1.8746389 2.0495734 2.0495734 2.0495734 2.1080418 :EIG00066: 2.1494552 2.1494552 2.2017669 2.2017669 2.2017669 :EIG00071: 2.3173438 2.3173438 2.3173438 2.4747453 2.4747453 :EIG00076: 2.4747453 2.5105011 2.5105011 2.5434757 2.5434757 :EIG00081: 2.5434757 2.7228588 2.7228588 2.7228588 2.7761676 :EIG00086: 2.8888881 2.8888881 2.8888881 2.9035275 2.9311427 :EIG00091: 2.9311427 2.9311427 ******************************************************** :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 0.569954 0.600175 2.00000000 :BAN00027: 27 0.572526 0.625676 2.00000000 :BAN00028: 28 0.573430 0.626663 2.00000000 :BAN00029: 29 0.601572 0.684244 2.00000000 :BAN00030: 30 0.614347 0.685212 2.00000000 :BAN00031: 31 0.618179 0.690142 2.00000000 :BAN00032: 32 0.655052 0.722557 2.00000000 :BAN00033: 33 0.671944 0.722557 2.00000000 :BAN00034: 34 0.672517 0.731345 2.00000000 :BAN00035: 35 0.693898 0.738475 2.00000000 :BAN00036: 36 0.694091 0.741402 2.00000000 :BAN00037: 37 0.748963 0.787768 0.00000000 :BAN00038: 38 0.753989 0.789206 0.00000000 :BAN00039: 39 0.778347 0.884170 0.00000000 :BAN00040: 40 0.778892 0.974502 0.00000000 :BAN00041: 41 0.900027 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.)= 0.74140 :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 = 0.81384 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1757 0.0240 2.1531 4.2909 0.0000 1.4156 2.5861 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: 0.3464 0.2250 0.4656 0.3725 6.1756 0.6292 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.503667 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9165 0.1573 0.0137 0.3399 0.5765 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 -3.1492 0.0005 -3.1484 0.0004 -3.1473 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: 0.7498 0.2186 0.9159 0.4315 0.1569 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.269908 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261180994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9330429145 = 26.2377096326 sum_i Sigma_oo(i)*n(i)/2= 81.4310864509 *n/2= 81.538373363 :EORB -1.05994769456 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.791 0.000 0.000 -96.791 :1S 001: 1S -513.044463596 Ry :2S 001: 2S -58.976685821 Ry :2PP001: 2P* -50.678239193 Ry :2P 001: 2P -49.760869415 Ry :3S 001: 3S -5.638502564 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 -130.050240442 Ry :2S 002: 2S -9.058027481 Ry :2PP002: 2P* -5.859086163 Ry :2P 002: 2P -5.811596595 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244773 0.000000 14883.068739 14889.313512 :RTO002: 2 7.328180 0.000000 1886.294925 1893.623105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6632282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8362751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003705 :DIS : CHARGE DISTANCE ( 0.0007478 for atom 1 spin 1) 0.0005592 :BIG check (qbig,qrms,qtot) 0.249D-03 0.417D-03 0.559D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61816 DISTAN 0.0001112 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0001051 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.6406 Expected 0.0093 Next 0.0061 All 1.6522 :INFO : Bounds 0.403D-01 0.200D+00 0.165D+02 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 3.687 RED 1.641 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.403D-01 0.607D-02 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.723D-04 ANGLE= 119.1 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.352D-03 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6876524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714713 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 7.015 0.000 0.000 -7.015 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.104 7.104 7.104 partial forces :FCA002: 2.ATOM -4.050 -4.050 -4.050 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 -4.050111922 -4.050111922 -4.050111922 partial forces ------- FeSi.scf0 -------- --------- :ITE827:827. 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 = 2.59230 *10**21 V / m**2 V20 TOT/SRF= 2.24500 0.10737 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29615 0.00000 0.00000 -1.29615 0.00000 0.00000 0.00000 -1.29615 0.00000 0.00000 -1.29615 0.00000 0.00000 0.00000 2.59230 0.00000 0.00000 2.59230 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 = -3.10638 *10**21 V / m**2 V20 TOT/SRF= -2.69020 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 1.55319 0.00000 0.00000 1.55319 0.00000 0.00000 0.00000 1.55319 0.00000 0.00000 1.55319 0.00000 0.00000 0.00000 -3.10638 0.00000 0.00000 -3.10638 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 109.072 0.000 0.000 109.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.482 0.000 0.000 -180.482 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889603E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889603E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599420E-03 :DEN : DENSITY INTEGRALS = -5375.791710 (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: -3.1569895 -3.1569895 -3.1569895 -3.1529840 -3.1433693 :EIG00006: -3.1433693 -3.1433693 -3.1396882 -3.1396882 -3.1383246 :EIG00011: -3.1383246 -3.1383246 -0.1816590 0.2045630 0.2045630 :EIG00016: 0.2045630 0.4033364 0.4033364 0.4033364 0.5106094 :EIG00021: 0.5106094 0.5106094 0.5385683 0.5580347 0.5580347 :EIG00026: 0.5746076 0.5746076 0.5746076 0.6181732 0.6181732 :EIG00031: 0.6181732 0.7225517 0.7225517 0.7225517 0.7327657 :EIG00036: 0.7327657 0.7873426 0.7873426 0.7873426 0.9745027 :EIG00041: 0.9745027 0.9745027 1.0159878 1.0159878 1.0604534 :EIG00046: 1.0604534 1.0604534 1.1732818 1.2533959 1.2533959 :EIG00051: 1.2533959 1.3936106 1.3936106 1.3936106 1.4906890 :EIG00056: 1.5382479 1.5427377 1.5427377 1.5427377 1.8746395 :EIG00061: 1.8746395 2.0495748 2.0495748 2.0495748 2.1080434 :EIG00066: 2.1494572 2.1494572 2.2017692 2.2017692 2.2017692 :EIG00071: 2.3173444 2.3173444 2.3173444 2.4747457 2.4747457 :EIG00076: 2.4747457 2.5105031 2.5105031 2.5434755 2.5434756 :EIG00081: 2.5434756 2.7228587 2.7228587 2.7228587 2.7761681 :EIG00086: 2.8888875 2.8888875 2.8888875 2.9035289 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 0.569949 0.600169 2.00000000 :BAN00027: 27 0.572521 0.625672 2.00000000 :BAN00028: 28 0.573425 0.626659 2.00000000 :BAN00029: 29 0.601566 0.684234 2.00000000 :BAN00030: 30 0.614344 0.685202 2.00000000 :BAN00031: 31 0.618173 0.690134 2.00000000 :BAN00032: 32 0.655047 0.722552 2.00000000 :BAN00033: 33 0.671939 0.722552 2.00000000 :BAN00034: 34 0.672511 0.731333 2.00000000 :BAN00035: 35 0.693895 0.738467 2.00000000 :BAN00036: 36 0.694086 0.741397 2.00000000 :BAN00037: 37 0.748958 0.787765 0.00000000 :BAN00038: 38 0.753984 0.789202 0.00000000 :BAN00039: 39 0.778340 0.884167 0.00000000 :BAN00040: 40 0.778886 0.974503 0.00000000 :BAN00041: 41 0.900022 1.152178 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.)= 0.74140 :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 = 0.81383 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994038 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1758 0.0240 2.1531 4.2909 0.0000 1.4156 2.5861 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: 0.3464 0.2250 0.4656 0.3725 6.1757 0.6292 0.0239 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.506388 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9164 0.1573 0.0137 0.3399 0.5765 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 -3.1473 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: 0.7498 0.2186 0.9159 0.4315 0.1569 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.269981 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.261531751 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9330429145 = 26.2377096326 sum_i Sigma_oo(i)*n(i)/2= 81.4310864509 *n/2= 81.538373363 :EORB -1.05994769456 ------- 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 -513.044469135 Ry :2S 001: 2S -58.976693894 Ry :2PP001: 2P* -50.678246963 Ry :2P 001: 2P -49.760877212 Ry :3S 001: 3S -5.638511071 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.468 0.000 0.000 173.468 :1S 002: 1S -130.050233429 Ry :2S 002: 2S -9.058021706 Ry :2PP002: 2P* -5.859080301 Ry :2P 002: 2P -5.811590738 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244772 0.000000 14883.068669 14889.313441 :RTO002: 2 7.328126 0.000000 1886.294910 1893.623036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6631371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9923145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8362544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6876520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003948 :DIS : CHARGE DISTANCE ( 0.0007985 for atom 1 spin 1) 0.0005967 :BIG check (qbig,qrms,qtot) 0.266D-03 0.445D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61815 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0001123 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0671 Expected 0.0061 Next 0.0075 All 1.0688 :INFO : Bounds 0.377D-01 0.200D+00 0.134D+02 0.377D-01 :DIRM : MEMORY 8/8 RESCALE 3.810 RED 1.067 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.377D-01 0.745D-02 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.744D-04 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.353D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6875935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714729 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 7.014 0.000 0.000 -7.014 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.100 7.100 7.100 partial forces :FCA002: 2.ATOM -4.050 -4.050 -4.050 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 -4.049534572 -4.049534572 -4.049534572 partial forces ------- FeSi.scf0 -------- --------- :ITE828:828. 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 = 2.59784 *10**21 V / m**2 V20 TOT/SRF= 2.24980 0.10739 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.29892 0.00000 0.00000 -1.29892 0.00000 0.00000 0.00000 -1.29892 0.00000 0.00000 -1.29892 0.00000 0.00000 0.00000 2.59784 0.00000 0.00000 2.59784 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 = -3.10632 *10**21 V / m**2 V20 TOT/SRF= -2.69015 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 1.55316 0.00000 0.00000 1.55316 0.00000 0.00000 0.00000 1.55316 0.00000 0.00000 1.55316 0.00000 0.00000 0.00000 -3.10632 0.00000 0.00000 -3.10632 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 109.122 0.000 0.000 109.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.462 0.000 0.000 -180.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599430E-03 :DEN : DENSITY INTEGRALS = -5375.792514 (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: -3.1569897 -3.1569897 -3.1569897 -3.1529844 -3.1433460 :EIG00006: -3.1433460 -3.1433459 -3.1396647 -3.1396647 -3.1383014 :EIG00011: -3.1383014 -3.1383014 -0.1816621 0.2045604 0.2045604 :EIG00016: 0.2045604 0.4033371 0.4033371 0.4033371 0.5106107 :EIG00021: 0.5106107 0.5106107 0.5385704 0.5580389 0.5580389 :EIG00026: 0.5746206 0.5746206 0.5746206 0.6181846 0.6181846 :EIG00031: 0.6181846 0.7225625 0.7225625 0.7225625 0.7327867 :EIG00036: 0.7327867 0.7873495 0.7873495 0.7873495 0.9745018 :EIG00041: 0.9745018 0.9745018 1.0159917 1.0159917 1.0604620 :EIG00046: 1.0604620 1.0604620 1.1732822 1.2533984 1.2533984 :EIG00051: 1.2533984 1.3936080 1.3936080 1.3936080 1.4906848 :EIG00056: 1.5382475 1.5427377 1.5427377 1.5427377 1.8746383 :EIG00061: 1.8746383 2.0495722 2.0495722 2.0495722 2.1080407 :EIG00066: 2.1494535 2.1494535 2.2017649 2.2017649 2.2017649 :EIG00071: 2.3173432 2.3173432 2.3173432 2.4747450 2.4747450 :EIG00076: 2.4747450 2.5104994 2.5104994 2.5434757 2.5434757 :EIG00081: 2.5434757 2.7228588 2.7228588 2.7228588 2.7761670 :EIG00086: 2.8888887 2.8888887 2.8888887 2.9035264 2.9311419 :EIG00091: 2.9311420 2.9311420 ******************************************************** :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 0.569959 0.600179 2.00000000 :BAN00027: 27 0.572531 0.625680 2.00000000 :BAN00028: 28 0.573435 0.626667 2.00000000 :BAN00029: 29 0.601576 0.684252 2.00000000 :BAN00030: 30 0.614350 0.685221 2.00000000 :BAN00031: 31 0.618185 0.690149 2.00000000 :BAN00032: 32 0.655056 0.722562 2.00000000 :BAN00033: 33 0.671949 0.722562 2.00000000 :BAN00034: 34 0.672521 0.731354 2.00000000 :BAN00035: 35 0.693902 0.738482 2.00000000 :BAN00036: 36 0.694096 0.741407 2.00000000 :BAN00037: 37 0.748968 0.787772 0.00000000 :BAN00038: 38 0.753994 0.789209 0.00000000 :BAN00039: 39 0.778352 0.884173 0.00000000 :BAN00040: 40 0.778898 0.974502 0.00000000 :BAN00041: 41 0.900031 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.)= 0.74141 :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 = 0.81385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1757 0.0240 2.1531 4.2909 0.0000 1.4156 2.5860 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: 0.3464 0.2250 0.4656 0.3725 6.1756 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.501464 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9165 0.1573 0.0137 0.3399 0.5765 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 -3.1492 0.0005 -3.1484 0.0004 -3.1473 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: 0.7498 0.2186 0.9159 0.4315 0.1569 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.269846 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.260867061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9330429145 = 26.2377096326 sum_i Sigma_oo(i)*n(i)/2= 81.4310864509 *n/2= 81.538373363 :EORB -1.05994769456 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.809 0.000 0.000 -96.809 :1S 001: 1S -513.044460233 Ry :2S 001: 2S -58.976679524 Ry :2PP001: 2P* -50.678233264 Ry :2P 001: 2P -49.760863453 Ry :3S 001: 3S -5.638495010 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.445 0.000 0.000 173.445 :1S 002: 1S -130.050247157 Ry :2S 002: 2S -9.058032981 Ry :2PP002: 2P* -5.859091747 Ry :2P 002: 2P -5.811602174 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244773 0.000000 14883.068809 14889.313582 :RTO002: 2 7.328229 0.000000 1886.294936 1893.623165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6633089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8362938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6875928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003481 :DIS : CHARGE DISTANCE ( 0.0007025 for atom 1 spin 1) 0.0005253 :BIG check (qbig,qrms,qtot) 0.234D-03 0.392D-03 0.525D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61817 DISTAN 0.0001050 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000988 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.8825 Expected 0.0075 Next 0.0376 All 0.8796 :INFO : Bounds 0.429D-01 0.200D+00 0.266D+01 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 4.177 RED 0.883 PRED 0.007 NEXT 0.038 :INFO : DMIXM and Projections 0.429D-01 0.376D-01 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.822D-04 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.160D-02 |PRATT|= 0.355D-03 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6873615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.313 0.000 0.000 12.313 partial forces :FOR002: 2.ATOM 7.017 0.000 0.000 -7.017 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.109 7.109 7.109 partial forces :FCA002: 2.ATOM -4.051 -4.051 -4.051 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.108913485 7.108913485 7.108913485 partial forces :FGL002: 2.ATOM -4.051266623 -4.051266623 -4.051266623 partial forces ------- FeSi.scf0 -------- --------- :ITE829:829. 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 = 2.62137 *10**21 V / m**2 V20 TOT/SRF= 2.27017 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 -1.31068 0.00000 0.00000 -1.31068 0.00000 0.00000 0.00000 -1.31068 0.00000 0.00000 -1.31068 0.00000 0.00000 0.00000 2.62137 0.00000 0.00000 2.62137 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 = 0.38447E+00 :EFG002: EFG = -3.10614 *10**21 V / m**2 V20 TOT/SRF= -2.69000 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 1.55307 0.00000 0.00000 1.55307 0.00000 0.00000 0.00000 1.55307 0.00000 0.00000 1.55307 0.00000 0.00000 0.00000 -3.10614 0.00000 0.00000 -3.10614 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 109.265 0.000 0.000 109.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.459 0.000 0.000 -180.459 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599326E-03 :DEN : DENSITY INTEGRALS = -5375.796019 (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: -3.1569928 -3.1569928 -3.1569928 -3.1529883 -3.1432565 :EIG00006: -3.1432565 -3.1432565 -3.1395750 -3.1395750 -3.1382124 :EIG00011: -3.1382124 -3.1382124 -0.1816739 0.2045503 0.2045503 :EIG00016: 0.2045503 0.4033397 0.4033397 0.4033397 0.5106139 :EIG00021: 0.5106139 0.5106139 0.5385771 0.5580537 0.5580537 :EIG00026: 0.5746700 0.5746700 0.5746700 0.6182274 0.6182274 :EIG00031: 0.6182274 0.7226028 0.7226028 0.7226028 0.7328670 :EIG00036: 0.7328670 0.7873743 0.7873743 0.7873743 0.9744977 :EIG00041: 0.9744977 0.9744977 1.0160058 1.0160058 1.0604951 :EIG00046: 1.0604951 1.0604951 1.1732836 1.2534082 1.2534082 :EIG00051: 1.2534082 1.3935980 1.3935980 1.3935980 1.4906688 :EIG00056: 1.5382454 1.5427380 1.5427380 1.5427380 1.8746337 :EIG00061: 1.8746337 2.0495620 2.0495620 2.0495620 2.1080287 :EIG00066: 2.1494394 2.1494394 2.2017483 2.2017483 2.2017483 :EIG00071: 2.3173389 2.3173389 2.3173389 2.4747422 2.4747422 :EIG00076: 2.4747422 2.5104853 2.5104853 2.5434765 2.5434765 :EIG00081: 2.5434765 2.7228596 2.7228596 2.7228596 2.7761633 :EIG00086: 2.8888925 2.8888925 2.8888925 2.9035160 2.9311345 :EIG00091: 2.9311345 2.9311345 ******************************************************** :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 0.569996 0.600217 2.00000000 :BAN00027: 27 0.572568 0.625712 2.00000000 :BAN00028: 28 0.573472 0.626697 2.00000000 :BAN00029: 29 0.601614 0.684322 2.00000000 :BAN00030: 30 0.614373 0.685294 2.00000000 :BAN00031: 31 0.618227 0.690207 2.00000000 :BAN00032: 32 0.655088 0.722603 2.00000000 :BAN00033: 33 0.671986 0.722603 2.00000000 :BAN00034: 34 0.672559 0.731434 2.00000000 :BAN00035: 35 0.693928 0.738537 2.00000000 :BAN00036: 36 0.694134 0.741442 2.00000000 :BAN00037: 37 0.749008 0.787799 0.00000000 :BAN00038: 38 0.754030 0.789235 0.00000000 :BAN00039: 39 0.778399 0.884196 0.00000000 :BAN00040: 40 0.778944 0.974498 0.00000000 :BAN00041: 41 0.900066 1.152162 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74144 :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 = 0.81389 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1754 0.0240 2.1531 4.2909 0.0000 1.4156 2.5856 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 -3.1456 0.0001 -3.1438 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 0.4656 0.3725 6.1753 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.482184 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 0.1574 0.0137 0.3400 0.5766 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 -3.1492 0.0005 -3.1483 0.0004 -3.1473 0.0002 -3.1466 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 0.9160 0.4315 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.269319 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.258377852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9330429145 = 26.2377096326 sum_i Sigma_oo(i)*n(i)/2= 81.4310864509 *n/2= 81.538373363 :EORB -1.05994769456 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.919 0.000 0.000 -96.919 :1S 001: 1S -513.044413961 Ry :2S 001: 2S -58.976618777 Ry :2PP001: 2P* -50.678174203 Ry :2P 001: 2P -49.760804247 Ry :3S 001: 3S -5.638434370 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.422 0.000 0.000 173.422 :1S 002: 1S -130.050293417 Ry :2S 002: 2S -9.058072024 Ry :2PP002: 2P* -5.859131299 Ry :2P 002: 2P -5.811641697 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244785 0.000000 14883.069200 14889.313985 :RTO002: 2 7.328609 0.000000 1886.295052 1893.623661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6873617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001783 :DIS : CHARGE DISTANCE ( 0.0003422 for atom 1 spin 1) 0.0002602 :BIG check (qbig,qrms,qtot) 0.114D-03 0.193D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61824 DISTAN 0.0000600 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000502 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.5411 Expected 0.0376 Next 0.0685 All 0.5121 :INFO : Bounds 0.837D-01 0.200D+00 0.146D+01 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 0.541 PRED 0.038 NEXT 0.068 :INFO : DMIXM and Projections 0.837D-01 0.685D-01 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.912D-04 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.280D-04 |PRATT|= 0.354D-03 ANGLE= 84.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6873649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.346 0.000 0.000 12.346 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 7.128 7.128 7.128 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 7.127966043 7.127966043 7.127966043 partial forces :FGL002: 2.ATOM -4.062813627 -4.062813627 -4.062813627 partial forces ------- FeSi.scf0 -------- --------- :ITE830:830. 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 = 2.62120 *10**21 V / m**2 V20 TOT/SRF= 2.27002 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 -1.31060 0.00000 0.00000 -1.31060 0.00000 0.00000 0.00000 -1.31060 0.00000 0.00000 -1.31060 0.00000 0.00000 0.00000 2.62120 0.00000 0.00000 2.62120 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 = 0.38447E+00 :EFG002: EFG = -3.10616 *10**21 V / m**2 V20 TOT/SRF= -2.69001 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 1.55308 0.00000 0.00000 1.55308 0.00000 0.00000 0.00000 1.55308 0.00000 0.00000 1.55308 0.00000 0.00000 0.00000 -3.10616 0.00000 0.00000 -3.10616 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 109.249 0.000 0.000 109.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.472 0.000 0.000 -180.472 :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 0.3599358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599358E-03 :DEN : DENSITY INTEGRALS = -5375.796105 (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: -3.1569932 -3.1569932 -3.1569932 -3.1529887 -3.1432561 :EIG00006: -3.1432561 -3.1432561 -3.1395746 -3.1395746 -3.1382120 :EIG00011: -3.1382120 -3.1382120 -0.1816737 0.2045506 0.2045506 :EIG00016: 0.2045506 0.4033401 0.4033401 0.4033401 0.5106139 :EIG00021: 0.5106139 0.5106139 0.5385771 0.5580538 0.5580538 :EIG00026: 0.5746703 0.5746703 0.5746703 0.6182277 0.6182277 :EIG00031: 0.6182277 0.7226031 0.7226031 0.7226031 0.7328675 :EIG00036: 0.7328675 0.7873743 0.7873743 0.7873743 0.9744978 :EIG00041: 0.9744978 0.9744978 1.0160060 1.0160060 1.0604954 :EIG00046: 1.0604954 1.0604954 1.1732839 1.2534086 1.2534086 :EIG00051: 1.2534086 1.3935982 1.3935982 1.3935982 1.4906691 :EIG00056: 1.5382457 1.5427382 1.5427382 1.5427382 1.8746340 :EIG00061: 1.8746340 2.0495622 2.0495622 2.0495622 2.1080286 :EIG00066: 2.1494397 2.1494397 2.2017485 2.2017485 2.2017485 :EIG00071: 2.3173393 2.3173393 2.3173393 2.4747425 2.4747425 :EIG00076: 2.4747425 2.5104856 2.5104856 2.5434768 2.5434768 :EIG00081: 2.5434768 2.7228600 2.7228600 2.7228600 2.7761636 :EIG00086: 2.8888926 2.8888926 2.8888926 2.9035162 2.9311346 :EIG00091: 2.9311346 2.9311346 ******************************************************** :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 0.569996 0.600217 2.00000000 :BAN00027: 27 0.572569 0.625712 2.00000000 :BAN00028: 28 0.573472 0.626697 2.00000000 :BAN00029: 29 0.601614 0.684322 2.00000000 :BAN00030: 30 0.614373 0.685294 2.00000000 :BAN00031: 31 0.618228 0.690207 2.00000000 :BAN00032: 32 0.655088 0.722603 2.00000000 :BAN00033: 33 0.671986 0.722603 2.00000000 :BAN00034: 34 0.672559 0.731434 2.00000000 :BAN00035: 35 0.693928 0.738537 2.00000000 :BAN00036: 36 0.694134 0.741442 2.00000000 :BAN00037: 37 0.749008 0.787799 0.00000000 :BAN00038: 38 0.754030 0.789235 0.00000000 :BAN00039: 39 0.778399 0.884196 0.00000000 :BAN00040: 40 0.778944 0.974498 0.00000000 :BAN00041: 41 0.900067 1.152162 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74144 :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 = 0.81389 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1754 0.0240 2.1531 4.2909 0.0000 1.4156 2.5856 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 -3.1456 0.0001 -3.1438 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 0.4656 0.3725 6.1753 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.482034 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 0.1574 0.0137 0.3400 0.5766 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 -3.1492 0.0005 -3.1483 0.0004 -3.1473 0.0002 -3.1466 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 0.9160 0.4315 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.269311 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.258364106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9330429145 = 26.2377096326 sum_i Sigma_oo(i)*n(i)/2= 81.4310864509 *n/2= 81.538373363 :EORB -1.05994769456 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.911 0.000 0.000 -96.911 :1S 001: 1S -513.044413170 Ry :2S 001: 2S -58.976618167 Ry :2PP001: 2P* -50.678173566 Ry :2P 001: 2P -49.760803612 Ry :3S 001: 3S -5.638434219 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.434 0.000 0.000 173.434 :1S 002: 1S -130.050291682 Ry :2S 002: 2S -9.058071112 Ry :2PP002: 2P* -5.859130326 Ry :2P 002: 2P -5.811640726 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244785 0.000000 14883.069141 14889.313926 :RTO002: 2 7.328607 0.000000 1886.295040 1893.623647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6873652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001788 :DIS : CHARGE DISTANCE ( 0.0003432 for atom 1 spin 1) 0.0002610 :BIG check (qbig,qrms,qtot) 0.114D-03 0.193D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61825 DISTAN 0.0000595 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000503 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9962 Expected 0.0685 Next 0.0186 All 1.0002 :INFO : Bounds 0.837D-01 0.200D+00 0.538D+01 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 4.129 RED 0.996 PRED 0.068 NEXT 0.019 :INFO : DMIXM and Projections 0.837D-01 0.186D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.899D-04 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.354D-03 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6873940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.338 0.000 0.000 12.338 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 7.123 7.123 7.123 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 7.123347241 7.123347241 7.123347241 partial forces :FGL002: 2.ATOM -4.063390978 -4.063390978 -4.063390978 partial forces ------- FeSi.scf0 -------- --------- :ITE831:831. 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 = 2.61904 *10**21 V / m**2 V20 TOT/SRF= 2.26816 0.10748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30952 0.00000 0.00000 -1.30952 0.00000 0.00000 0.00000 -1.30952 0.00000 0.00000 -1.30952 0.00000 0.00000 0.00000 2.61904 0.00000 0.00000 2.61904 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 = 0.38447E+00 :EFG002: EFG = -3.10626 *10**21 V / m**2 V20 TOT/SRF= -2.69010 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 1.55313 0.00000 0.00000 1.55313 0.00000 0.00000 0.00000 1.55313 0.00000 0.00000 1.55313 0.00000 0.00000 0.00000 -3.10626 0.00000 0.00000 -3.10626 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 109.142 0.000 0.000 109.142 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 0.1889745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599607E-03 :DEN : DENSITY INTEGRALS = -5375.796625 (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: -3.1569949 -3.1569949 -3.1569949 -3.1529905 -3.1432547 :EIG00006: -3.1432547 -3.1432547 -3.1395732 -3.1395732 -3.1382107 :EIG00011: -3.1382107 -3.1382107 -0.1816719 0.2045525 0.2045525 :EIG00016: 0.2045525 0.4033426 0.4033426 0.4033426 0.5106139 :EIG00021: 0.5106139 0.5106139 0.5385774 0.5580546 0.5580546 :EIG00026: 0.5746720 0.5746720 0.5746720 0.6182289 0.6182289 :EIG00031: 0.6182289 0.7226041 0.7226041 0.7226041 0.7328694 :EIG00036: 0.7328694 0.7873740 0.7873740 0.7873740 0.9744983 :EIG00041: 0.9744983 0.9744983 1.0160072 1.0160072 1.0604976 :EIG00046: 1.0604976 1.0604976 1.1732862 1.2534111 1.2534111 :EIG00051: 1.2534111 1.3936003 1.3936003 1.3936003 1.4906715 :EIG00056: 1.5382476 1.5427401 1.5427401 1.5427401 1.8746362 :EIG00061: 1.8746362 2.0495639 2.0495639 2.0495639 2.1080281 :EIG00066: 2.1494415 2.1494415 2.2017507 2.2017507 2.2017507 :EIG00071: 2.3173419 2.3173419 2.3173419 2.4747450 2.4747450 :EIG00076: 2.4747450 2.5104878 2.5104878 2.5434793 2.5434793 :EIG00081: 2.5434793 2.7228628 2.7228628 2.7228628 2.7761660 :EIG00086: 2.8888938 2.8888938 2.8888938 2.9035178 2.9311356 :EIG00091: 2.9311356 2.9311356 ******************************************************** :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 0.569997 0.600219 2.00000000 :BAN00027: 27 0.572570 0.625713 2.00000000 :BAN00028: 28 0.573473 0.626698 2.00000000 :BAN00029: 29 0.601615 0.684324 2.00000000 :BAN00030: 30 0.614374 0.685296 2.00000000 :BAN00031: 31 0.618229 0.690208 2.00000000 :BAN00032: 32 0.655089 0.722604 2.00000000 :BAN00033: 33 0.671987 0.722604 2.00000000 :BAN00034: 34 0.672560 0.731436 2.00000000 :BAN00035: 35 0.693928 0.738538 2.00000000 :BAN00036: 36 0.694135 0.741443 2.00000000 :BAN00037: 37 0.749008 0.787800 0.00000000 :BAN00038: 38 0.754030 0.789235 0.00000000 :BAN00039: 39 0.778400 0.884196 0.00000000 :BAN00040: 40 0.778945 0.974498 0.00000000 :BAN00041: 41 0.900068 1.152164 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74144 :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 = 0.81389 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1754 0.0240 2.1531 4.2909 0.0000 1.4156 2.5856 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 -3.1456 0.0001 -3.1438 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 0.4656 0.3725 6.1753 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.481470 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 0.1574 0.0137 0.3400 0.5766 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 -3.1492 0.0005 -3.1483 0.0004 -3.1473 0.0002 -3.1466 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 0.9160 0.4315 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.269265 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.258294364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9330429145 = 26.2377096326 sum_i Sigma_oo(i)*n(i)/2= 81.4310864509 *n/2= 81.538373363 :EORB -1.05994769456 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.855 0.000 0.000 -96.855 :1S 001: 1S -513.044409602 Ry :2S 001: 2S -58.976615521 Ry :2PP001: 2P* -50.678170791 Ry :2P 001: 2P -49.760800848 Ry :3S 001: 3S -5.638433917 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.512 0.000 0.000 173.512 :1S 002: 1S -130.050278869 Ry :2S 002: 2S -9.058064300 Ry :2PP002: 2P* -5.859123064 Ry :2P 002: 2P -5.811633484 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244788 0.000000 14883.068693 14889.313481 :RTO002: 2 7.328591 0.000000 1886.294948 1893.623539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6873939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001843 :DIS : CHARGE DISTANCE ( 0.0003553 for atom 1 spin 1) 0.0002698 :BIG check (qbig,qrms,qtot) 0.118D-03 0.200D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61832 DISTAN 0.0000569 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000513 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9883 Expected 0.0186 Next 0.0160 All 1.0155 :INFO : Bounds 0.824D-01 0.200D+00 0.626D+01 0.824D-01 :DIRM : MEMORY 8/8 RESCALE 4.121 RED 0.988 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.824D-01 0.160D-01 :DIRP : |BROYD|= 0.108D-04 |PRATT|= 0.845D-04 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.187D-04 |PRATT|= 0.354D-03 ANGLE= 90.3 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6873913 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.714585 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 7.053 0.000 0.000 -7.053 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.072 -4.072 -4.072 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 -4.072051231 -4.072051231 -4.072051231 partial forces ------- FeSi.scf0 -------- --------- :ITE832:832. 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 = 2.61882 *10**21 V / m**2 V20 TOT/SRF= 2.26796 0.10748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30941 0.00000 0.00000 -1.30941 0.00000 0.00000 0.00000 -1.30941 0.00000 0.00000 -1.30941 0.00000 0.00000 0.00000 2.61882 0.00000 0.00000 2.61882 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 = 0.38447E+00 :EFG002: EFG = -3.10624 *10**21 V / m**2 V20 TOT/SRF= -2.69008 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 1.55312 0.00000 0.00000 1.55312 0.00000 0.00000 0.00000 1.55312 0.00000 0.00000 1.55312 0.00000 0.00000 0.00000 -3.10624 0.00000 0.00000 -3.10624 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 109.144 0.000 0.000 109.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.577 0.000 0.000 -180.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889750E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599600E-03 :DEN : DENSITY INTEGRALS = -5375.796689 (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: -3.1569945 -3.1569945 -3.1569945 -3.1529901 -3.1432544 :EIG00006: -3.1432544 -3.1432544 -3.1395730 -3.1395730 -3.1382104 :EIG00011: -3.1382104 -3.1382104 -0.1816719 0.2045525 0.2045525 :EIG00016: 0.2045525 0.4033427 0.4033427 0.4033427 0.5106140 :EIG00021: 0.5106140 0.5106140 0.5385777 0.5580548 0.5580548 :EIG00026: 0.5746722 0.5746722 0.5746722 0.6182290 0.6182290 :EIG00031: 0.6182290 0.7226044 0.7226044 0.7226044 0.7328696 :EIG00036: 0.7328696 0.7873742 0.7873742 0.7873742 0.9744984 :EIG00041: 0.9744984 0.9744984 1.0160074 1.0160074 1.0604977 :EIG00046: 1.0604977 1.0604977 1.1732864 1.2534113 1.2534113 :EIG00051: 1.2534113 1.3936003 1.3936003 1.3936003 1.4906717 :EIG00056: 1.5382477 1.5427401 1.5427401 1.5427401 1.8746363 :EIG00061: 1.8746363 2.0495639 2.0495639 2.0495639 2.1080280 :EIG00066: 2.1494415 2.1494415 2.2017507 2.2017507 2.2017507 :EIG00071: 2.3173420 2.3173420 2.3173420 2.4747451 2.4747451 :EIG00076: 2.4747451 2.5104878 2.5104878 2.5434794 2.5434794 :EIG00081: 2.5434794 2.7228629 2.7228629 2.7228629 2.7761660 :EIG00086: 2.8888939 2.8888939 2.8888939 2.9035178 2.9311356 :EIG00091: 2.9311356 2.9311356 ******************************************************** :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 0.569997 0.600219 2.00000000 :BAN00027: 27 0.572570 0.625713 2.00000000 :BAN00028: 28 0.573473 0.626698 2.00000000 :BAN00029: 29 0.601615 0.684324 2.00000000 :BAN00030: 30 0.614374 0.685296 2.00000000 :BAN00031: 31 0.618229 0.690208 2.00000000 :BAN00032: 32 0.655089 0.722604 2.00000000 :BAN00033: 33 0.671987 0.722604 2.00000000 :BAN00034: 34 0.672560 0.731436 2.00000000 :BAN00035: 35 0.693928 0.738538 2.00000000 :BAN00036: 36 0.694135 0.741443 2.00000000 :BAN00037: 37 0.749008 0.787800 0.00000000 :BAN00038: 38 0.754030 0.789236 0.00000000 :BAN00039: 39 0.778400 0.884196 0.00000000 :BAN00040: 40 0.778945 0.974498 0.00000000 :BAN00041: 41 0.900068 1.152164 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74144 :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 = 0.81397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1753 0.0240 2.1531 4.2909 0.0000 1.4158 2.5851 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 -3.1456 0.0001 -3.1438 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 0.4656 0.3724 6.1753 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.454316 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1574 0.0137 0.3399 0.5766 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 -3.1492 0.0005 -3.1483 0.0004 -3.1473 0.0002 -3.1466 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 0.9160 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268046 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.257798681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.930567376 = 26.2374384384 sum_i Sigma_oo(i)*n(i)/2= 81.4288511739 *n/2= 81.5423170045 :EORB -1.06183489882 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.860 0.000 0.000 -96.860 :1S 001: 1S -513.044408806 Ry :2S 001: 2S -58.976615261 Ry :2PP001: 2P* -50.678170475 Ry :2P 001: 2P -49.760800537 Ry :3S 001: 3S -5.638433617 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.523 0.000 0.000 173.523 :1S 002: 1S -130.050277462 Ry :2S 002: 2S -9.058063739 Ry :2PP002: 2P* -5.859122441 Ry :2P 002: 2P -5.811632864 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244849 0.000000 14883.068616 14889.313465 :RTO002: 2 7.328731 0.000000 1886.294948 1893.623679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6873916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001781 :DIS : CHARGE DISTANCE ( 0.0003912 for atom 1 spin 1) 0.0002846 :BIG check (qbig,qrms,qtot) 0.130D-03 0.215D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61832 DISTAN 0.0000558 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000549 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0262 Expected 0.0160 Next 0.0145 All 1.0654 :INFO : Bounds 0.773D-01 0.200D+00 0.689D+01 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 4.131 RED 1.026 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.773D-01 0.145D-01 :DIRP : |BROYD|= 0.485D-05 |PRATT|= 0.779D-04 ANGLE= 108.1 DEGREES :DIRB : |BROYD|= 0.126D-04 |PRATT|= 0.354D-03 ANGLE= 98.9 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6873910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715991 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 7.054 0.000 0.000 -7.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.092 7.092 7.092 partial forces :FCA002: 2.ATOM -4.073 -4.073 -4.073 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 -4.072628582 -4.072628582 -4.072628582 partial forces ------- FeSi.scf0 -------- --------- :ITE833:833. 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 = 2.61917 *10**21 V / m**2 V20 TOT/SRF= 2.26827 0.10748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30958 0.00000 0.00000 -1.30958 0.00000 0.00000 0.00000 -1.30958 0.00000 0.00000 -1.30958 0.00000 0.00000 0.00000 2.61917 0.00000 0.00000 2.61917 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 = 0.38447E+00 :EFG002: EFG = -3.10625 *10**21 V / m**2 V20 TOT/SRF= -2.69009 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 1.55313 0.00000 0.00000 1.55313 0.00000 0.00000 0.00000 1.55313 0.00000 0.00000 1.55313 0.00000 0.00000 0.00000 -3.10625 0.00000 0.00000 -3.10625 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 109.141 0.000 0.000 109.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.577 0.000 0.000 -180.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599597E-03 :DEN : DENSITY INTEGRALS = -5375.796689 (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: -3.1569951 -3.1569951 -3.1569951 -3.1529906 -3.1432542 :EIG00006: -3.1432542 -3.1432542 -3.1395728 -3.1395728 -3.1382102 :EIG00011: -3.1382102 -3.1382102 -0.1816720 0.2045525 0.2045525 :EIG00016: 0.2045525 0.4033427 0.4033427 0.4033427 0.5106138 :EIG00021: 0.5106138 0.5106138 0.5385774 0.5580546 0.5580546 :EIG00026: 0.5746723 0.5746723 0.5746723 0.6182290 0.6182290 :EIG00031: 0.6182290 0.7226044 0.7226044 0.7226044 0.7328698 :EIG00036: 0.7328698 0.7873740 0.7873740 0.7873740 0.9744982 :EIG00041: 0.9744982 0.9744982 1.0160073 1.0160073 1.0604978 :EIG00046: 1.0604978 1.0604978 1.1732863 1.2534113 1.2534113 :EIG00051: 1.2534113 1.3936003 1.3936003 1.3936003 1.4906715 :EIG00056: 1.5382476 1.5427400 1.5427400 1.5427400 1.8746362 :EIG00061: 1.8746362 2.0495638 2.0495638 2.0495638 2.1080278 :EIG00066: 2.1494415 2.1494415 2.2017507 2.2017507 2.2017507 :EIG00071: 2.3173420 2.3173420 2.3173420 2.4747451 2.4747451 :EIG00076: 2.4747451 2.5104877 2.5104877 2.5434794 2.5434794 :EIG00081: 2.5434794 2.7228629 2.7228629 2.7228629 2.7761660 :EIG00086: 2.8888938 2.8888938 2.8888938 2.9035177 2.9311355 :EIG00091: 2.9311355 2.9311355 ******************************************************** :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 0.569997 0.600219 2.00000000 :BAN00027: 27 0.572570 0.625713 2.00000000 :BAN00028: 28 0.573473 0.626698 2.00000000 :BAN00029: 29 0.601615 0.684324 2.00000000 :BAN00030: 30 0.614374 0.685297 2.00000000 :BAN00031: 31 0.618229 0.690208 2.00000000 :BAN00032: 32 0.655089 0.722604 2.00000000 :BAN00033: 33 0.671987 0.722604 2.00000000 :BAN00034: 34 0.672560 0.731436 2.00000000 :BAN00035: 35 0.693928 0.738538 2.00000000 :BAN00036: 36 0.694135 0.741443 2.00000000 :BAN00037: 37 0.749008 0.787800 0.00000000 :BAN00038: 38 0.754030 0.789235 0.00000000 :BAN00039: 39 0.778400 0.884196 0.00000000 :BAN00040: 40 0.778945 0.974498 0.00000000 :BAN00041: 41 0.900068 1.152164 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74144 :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 = 0.81397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1753 0.0240 2.1531 4.2909 0.0000 1.4158 2.5851 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 -3.1456 0.0001 -3.1438 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 0.4656 0.3724 6.1753 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.454157 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1574 0.0137 0.3399 0.5766 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 -3.1492 0.0005 -3.1483 0.0004 -3.1473 0.0002 -3.1466 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 0.9160 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268044 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.257801620 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.930567376 = 26.2374384384 sum_i Sigma_oo(i)*n(i)/2= 81.4288511739 *n/2= 81.5423170045 :EORB -1.06183489882 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.858 0.000 0.000 -96.858 :1S 001: 1S -513.044408488 Ry :2S 001: 2S -58.976615038 Ry :2PP001: 2P* -50.678170234 Ry :2P 001: 2P -49.760800298 Ry :3S 001: 3S -5.638433642 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.523 0.000 0.000 173.523 :1S 002: 1S -130.050277759 Ry :2S 002: 2S -9.058063859 Ry :2PP002: 2P* -5.859122574 Ry :2P 002: 2P -5.811632997 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244849 0.000000 14883.068638 14889.313487 :RTO002: 2 7.328731 0.000000 1886.294949 1893.623680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6873913 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001782 :DIS : CHARGE DISTANCE ( 0.0003912 for atom 1 spin 1) 0.0002847 :BIG check (qbig,qrms,qtot) 0.130D-03 0.215D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61832 DISTAN 0.0000558 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000549 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0010 Expected 0.0145 Next 0.0080 All 1.0004 :INFO : Bounds 0.773D-01 0.200D+00 0.124D+02 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 4.142 RED 1.001 PRED 0.015 NEXT 0.008 :INFO : DMIXM and Projections 0.773D-01 0.804D-02 :DIRP : |BROYD|= 0.210D-04 |PRATT|= 0.782D-04 ANGLE= 70.3 DEGREES :DIRB : |BROYD|= 0.485D-04 |PRATT|= 0.354D-03 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6873917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.283 0.000 0.000 12.283 partial forces :FOR002: 2.ATOM 7.054 0.000 0.000 -7.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.092 7.092 7.092 partial forces :FCA002: 2.ATOM -4.073 -4.073 -4.073 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.091592978 7.091592978 7.091592978 partial forces :FGL002: 2.ATOM -4.072628582 -4.072628582 -4.072628582 partial forces ------- FeSi.scf0 -------- --------- :ITE834:834. 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 = 2.61778 *10**21 V / m**2 V20 TOT/SRF= 2.26706 0.10748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30889 0.00000 0.00000 -1.30889 0.00000 0.00000 0.00000 -1.30889 0.00000 0.00000 -1.30889 0.00000 0.00000 0.00000 2.61778 0.00000 0.00000 2.61778 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 = 0.38447E+00 :EFG002: EFG = -3.10621 *10**21 V / m**2 V20 TOT/SRF= -2.69006 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 1.55311 0.00000 0.00000 1.55311 0.00000 0.00000 0.00000 1.55311 0.00000 0.00000 1.55311 0.00000 0.00000 0.00000 -3.10621 0.00000 0.00000 -3.10621 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 109.151 0.000 0.000 109.151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.577 0.000 0.000 -180.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599619E-03 :DEN : DENSITY INTEGRALS = -5375.796763 (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: -3.1569925 -3.1569925 -3.1569925 -3.1529880 -3.1432539 :EIG00006: -3.1432539 -3.1432539 -3.1395724 -3.1395724 -3.1382098 :EIG00011: -3.1382098 -3.1382098 -0.1816717 0.2045527 0.2045527 :EIG00016: 0.2045527 0.4033431 0.4033431 0.4033431 0.5106147 :EIG00021: 0.5106147 0.5106147 0.5385788 0.5580555 0.5580555 :EIG00026: 0.5746728 0.5746728 0.5746728 0.6182294 0.6182294 :EIG00031: 0.6182294 0.7226053 0.7226053 0.7226053 0.7328700 :EIG00036: 0.7328700 0.7873754 0.7873754 0.7873754 0.9744991 :EIG00041: 0.9744991 0.9744991 1.0160079 1.0160079 1.0604980 :EIG00046: 1.0604980 1.0604980 1.1732867 1.2534117 1.2534117 :EIG00051: 1.2534117 1.3936005 1.3936005 1.3936005 1.4906721 :EIG00056: 1.5382480 1.5427402 1.5427402 1.5427402 1.8746364 :EIG00061: 1.8746364 2.0495641 2.0495641 2.0495641 2.1080284 :EIG00066: 2.1494417 2.1494417 2.2017509 2.2017509 2.2017509 :EIG00071: 2.3173422 2.3173422 2.3173422 2.4747453 2.4747453 :EIG00076: 2.4747453 2.5104879 2.5104879 2.5434797 2.5434797 :EIG00081: 2.5434797 2.7228631 2.7228631 2.7228631 2.7761661 :EIG00086: 2.8888943 2.8888943 2.8888943 2.9035182 2.9311358 :EIG00091: 2.9311358 2.9311358 ******************************************************** :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 0.569998 0.600219 2.00000000 :BAN00027: 27 0.572571 0.625714 2.00000000 :BAN00028: 28 0.573474 0.626699 2.00000000 :BAN00029: 29 0.601616 0.684325 2.00000000 :BAN00030: 30 0.614375 0.685297 2.00000000 :BAN00031: 31 0.618229 0.690209 2.00000000 :BAN00032: 32 0.655090 0.722605 2.00000000 :BAN00033: 33 0.671988 0.722605 2.00000000 :BAN00034: 34 0.672561 0.731437 2.00000000 :BAN00035: 35 0.693929 0.738539 2.00000000 :BAN00036: 36 0.694136 0.741444 2.00000000 :BAN00037: 37 0.749009 0.787801 0.00000000 :BAN00038: 38 0.754031 0.789236 0.00000000 :BAN00039: 39 0.778401 0.884197 0.00000000 :BAN00040: 40 0.778946 0.974499 0.00000000 :BAN00041: 41 0.900069 1.152165 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74144 :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 = 0.81397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4440 6.1753 0.0240 2.1531 4.2909 0.0000 1.4158 2.5851 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 -3.1456 0.0001 -3.1438 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 0.4656 0.3724 6.1753 0.6293 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.454616 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9165 0.1574 0.0137 0.3399 0.5766 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 -3.1492 0.0005 -3.1483 0.0004 -3.1473 0.0002 -3.1466 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 0.9160 0.4315 0.1570 0.5682 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268047 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.257744727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.930567376 = 26.2374384384 sum_i Sigma_oo(i)*n(i)/2= 81.4288511739 *n/2= 81.5423170045 :EORB -1.06183489882 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.864 0.000 0.000 -96.864 :1S 001: 1S -513.044409025 Ry :2S 001: 2S -58.976614836 Ry :2PP001: 2P* -50.678170147 Ry :2P 001: 2P -49.760800200 Ry :3S 001: 3S -5.638432523 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.524 0.000 0.000 173.524 :1S 002: 1S -130.050277032 Ry :2S 002: 2S -9.058063781 Ry :2PP002: 2P* -5.859122445 Ry :2P 002: 2P -5.811632870 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244848 0.000000 14883.068535 14889.313384 :RTO002: 2 7.328736 0.000000 1886.294944 1893.623680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6639192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9919290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6873914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001752 :DIS : CHARGE DISTANCE ( 0.0003859 for atom 1 spin 1) 0.0002806 :BIG check (qbig,qrms,qtot) 0.129D-03 0.212D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61833 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000542 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9871 Expected 0.0080 Next 0.4808 All 0.9876 :INFO : Bounds 0.783D-01 0.200D+00 0.208D+00 0.783D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 0.987 PRED 0.008 NEXT 0.481 :INFO : DMIXM and Projections 0.783D-01 0.481D+00 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.784D-04 ANGLE= 68.9 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.354D-03 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715990 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 7.053 0.000 0.000 -7.053 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.094 7.094 7.094 partial forces :FCA002: 2.ATOM -4.072 -4.072 -4.072 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 -4.072051231 -4.072051231 -4.072051231 partial forces ------- FeSi.scf0 -------- --------- :ITE835:835. 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 = 2.60271 *10**21 V / m**2 V20 TOT/SRF= 2.25401 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 -1.30135 0.00000 0.00000 -1.30135 0.00000 0.00000 0.00000 -1.30135 0.00000 0.00000 -1.30135 0.00000 0.00000 0.00000 2.60271 0.00000 0.00000 2.60271 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 = 0.38445E+00 :EFG002: EFG = -3.10526 *10**21 V / m**2 V20 TOT/SRF= -2.68923 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 1.55263 0.00000 0.00000 1.55263 0.00000 0.00000 0.00000 1.55263 0.00000 0.00000 1.55263 0.00000 0.00000 0.00000 -3.10526 0.00000 0.00000 -3.10526 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 109.506 0.000 0.000 109.506 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.429 0.000 0.000 -180.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599833E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599833E-03 :DEN : DENSITY INTEGRALS = -5375.800567 (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: -3.1569267 -3.1569267 -3.1569267 -3.1529220 -3.1431908 :EIG00006: -3.1431908 -3.1431908 -3.1395091 -3.1395091 -3.1381465 :EIG00011: -3.1381465 -3.1381465 -0.1816749 0.2045513 0.2045513 :EIG00016: 0.2045513 0.4033513 0.4033513 0.4033513 0.5106409 :EIG00021: 0.5106409 0.5106409 0.5386174 0.5580864 0.5580864 :EIG00026: 0.5747137 0.5747137 0.5747137 0.6182626 0.6182626 :EIG00031: 0.6182626 0.7226523 0.7226523 0.7226523 0.7329234 :EIG00036: 0.7329234 0.7874264 0.7874264 0.7874264 0.9745198 :EIG00041: 0.9745198 0.9745198 1.0160320 1.0160320 1.0605210 :EIG00046: 1.0605210 1.0605210 1.1732957 1.2534247 1.2534247 :EIG00051: 1.2534247 1.3935980 1.3935980 1.3935980 1.4906736 :EIG00056: 1.5382535 1.5427430 1.5427430 1.5427431 1.8746352 :EIG00061: 1.8746352 2.0495634 2.0495634 2.0495634 2.1080380 :EIG00066: 2.1494371 2.1494371 2.2017444 2.2017444 2.2017444 :EIG00071: 2.3173417 2.3173417 2.3173417 2.4747459 2.4747459 :EIG00076: 2.4747459 2.5104806 2.5104806 2.5434834 2.5434834 :EIG00081: 2.5434834 2.7228671 2.7228671 2.7228671 2.7761626 :EIG00086: 2.8889065 2.8889065 2.8889065 2.9035218 2.9311394 :EIG00091: 2.9311394 2.9311394 ******************************************************** :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 0.570038 0.600253 2.00000000 :BAN00027: 27 0.572610 0.625759 2.00000000 :BAN00028: 28 0.573513 0.626743 2.00000000 :BAN00029: 29 0.601652 0.684372 2.00000000 :BAN00030: 30 0.614402 0.685344 2.00000000 :BAN00031: 31 0.618263 0.690258 2.00000000 :BAN00032: 32 0.655138 0.722652 2.00000000 :BAN00033: 33 0.672033 0.722652 2.00000000 :BAN00034: 34 0.672607 0.731490 2.00000000 :BAN00035: 35 0.693981 0.738589 2.00000000 :BAN00036: 36 0.694186 0.741493 2.00000000 :BAN00037: 37 0.749064 0.787845 0.00000000 :BAN00038: 38 0.754084 0.789280 0.00000000 :BAN00039: 39 0.778452 0.884232 0.00000000 :BAN00040: 40 0.778998 0.974520 0.00000000 :BAN00041: 41 0.900107 1.152162 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74149 :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 = 0.81402 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1750 0.0240 2.1531 4.2910 0.0000 1.4158 2.5850 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 -3.1456 0.0001 -3.1437 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 0.4656 0.3724 6.1749 0.6294 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.455071 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.9161 0.4315 0.1570 0.5682 0.0136 0.5999 :VZZ002: EFG INSIDE SPHERE 2 = -3.267893 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.254842678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.930567376 = 26.2374384384 sum_i Sigma_oo(i)*n(i)/2= 81.4288511739 *n/2= 81.5423170045 :EORB -1.06183489882 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 97.043 0.000 0.000 -97.043 :1S 001: 1S -513.044383245 Ry :2S 001: 2S -58.976562721 Ry :2PP001: 2P* -50.678121566 Ry :2P 001: 2P -49.760751301 Ry :3S 001: 3S -5.638366249 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.399 0.000 0.000 173.399 :1S 002: 1S -130.050312780 Ry :2S 002: 2S -9.058096363 Ry :2PP002: 2P* -5.859155156 Ry :2P 002: 2P -5.811665563 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244849 0.000000 14883.067139 14889.311988 :RTO002: 2 7.329111 0.000000 1886.294989 1893.624100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6645606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000430 for atom 1 spin 1) 0.0000251 :BIG check (qbig,qrms,qtot) 0.143D-04 0.218D-04 0.251D-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 6.61845 DISTAN 0.0000396 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000233 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.5917 Expected 0.4808 Next 0.9287 All 0.4467 :INFO : Bounds 0.157D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 0.592 PRED 0.481 NEXT 0.929 :INFO : DMIXM and Projections 0.108D+00 0.929D+00 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.750D-04 ANGLE= 55.7 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.218D-03 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.463 0.000 0.000 12.463 partial forces :FOR002: 2.ATOM 7.030 0.000 0.000 -7.030 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.196 7.196 7.196 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 7.195516021 7.195516021 7.195516021 partial forces :FGL002: 2.ATOM -4.058772176 -4.058772176 -4.058772176 partial forces ------- FeSi.scf0 -------- --------- :ITE836:836. 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 = 2.59140 *10**21 V / m**2 V20 TOT/SRF= 2.24422 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 -1.29570 0.00000 0.00000 -1.29570 0.00000 0.00000 0.00000 -1.29570 0.00000 0.00000 -1.29570 0.00000 0.00000 0.00000 2.59140 0.00000 0.00000 2.59140 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 = 0.38446E+00 :EFG002: EFG = -3.10518 *10**21 V / m**2 V20 TOT/SRF= -2.68916 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 1.55259 0.00000 0.00000 1.55259 0.00000 0.00000 0.00000 1.55259 0.00000 0.00000 1.55259 0.00000 0.00000 0.00000 -3.10518 0.00000 0.00000 -3.10518 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 109.474 0.000 0.000 109.474 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.445 0.000 0.000 -180.445 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1890006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1890006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599871E-03 :DEN : DENSITY INTEGRALS = -5375.801423 (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 0.14039 0.96512 -0.82472 v5,v5c,v5x 0.14039 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: -3.1568989 -3.1568989 -3.1568989 -3.1528939 -3.1431947 :EIG00006: -3.1431947 -3.1431947 -3.1395131 -3.1395131 -3.1381501 :EIG00011: -3.1381501 -3.1381501 -0.1816726 0.2045540 0.2045540 :EIG00016: 0.2045540 0.4033541 0.4033541 0.4033541 0.5106493 :EIG00021: 0.5106493 0.5106493 0.5386304 0.5580937 0.5580937 :EIG00026: 0.5747137 0.5747137 0.5747137 0.6182613 0.6182613 :EIG00031: 0.6182613 0.7226581 0.7226581 0.7226581 0.7329185 :EIG00036: 0.7329185 0.7874386 0.7874386 0.7874386 0.9745293 :EIG00041: 0.9745293 0.9745293 1.0160371 1.0160371 1.0605196 :EIG00046: 1.0605196 1.0605196 1.1732991 1.2534271 1.2534271 :EIG00051: 1.2534271 1.3936002 1.3936002 1.3936002 1.4906798 :EIG00056: 1.5382560 1.5427441 1.5427441 1.5427441 1.8746362 :EIG00061: 1.8746362 2.0495664 2.0495664 2.0495664 2.1080441 :EIG00066: 2.1494398 2.1494398 2.2017472 2.2017472 2.2017472 :EIG00071: 2.3173431 2.3173431 2.3173431 2.4747472 2.4747472 :EIG00076: 2.4747472 2.5104824 2.5104824 2.5434849 2.5434849 :EIG00081: 2.5434849 2.7228688 2.7228688 2.7228688 2.7761625 :EIG00086: 2.8889094 2.8889094 2.8889094 2.9035261 2.9311425 :EIG00091: 2.9311425 2.9311425 ******************************************************** :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 0.570042 0.600254 2.00000000 :BAN00027: 27 0.572613 0.625766 2.00000000 :BAN00028: 28 0.573517 0.626751 2.00000000 :BAN00029: 29 0.601654 0.684368 2.00000000 :BAN00030: 30 0.614405 0.685339 2.00000000 :BAN00031: 31 0.618261 0.690259 2.00000000 :BAN00032: 32 0.655146 0.722658 2.00000000 :BAN00033: 33 0.672038 0.722658 2.00000000 :BAN00034: 34 0.672612 0.731485 2.00000000 :BAN00035: 35 0.693993 0.738591 2.00000000 :BAN00036: 36 0.694194 0.741502 2.00000000 :BAN00037: 37 0.749073 0.787854 0.00000000 :BAN00038: 38 0.754093 0.789289 0.00000000 :BAN00039: 39 0.778458 0.884238 0.00000000 :BAN00040: 40 0.779003 0.974529 0.00000000 :BAN00041: 41 0.900111 1.152166 0.00000000 Energy to separate low and high energystates: -0.23167 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74150 :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 = 0.81403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1750 0.0240 2.1531 4.2910 0.0000 1.4157 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 -3.1456 0.0001 -3.1437 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 0.4656 0.3724 6.1749 0.6294 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.461731 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.9161 0.4315 0.1570 0.5683 0.0136 0.5999 :VZZ002: EFG INSIDE SPHERE 2 = -3.267996 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.254499862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.930567376 = 26.2374384384 sum_i Sigma_oo(i)*n(i)/2= 81.4288511739 *n/2= 81.5423170045 :EORB -1.06183489882 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.997 0.000 0.000 -96.997 :1S 001: 1S -513.044374620 Ry :2S 001: 2S -58.976553371 Ry :2PP001: 2P* -50.678112308 Ry :2P 001: 2P -49.760742034 Ry :3S 001: 3S -5.638359220 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.420 0.000 0.000 173.420 :1S 002: 1S -130.050309464 Ry :2S 002: 2S -9.058094471 Ry :2PP002: 2P* -5.859153139 Ry :2P 002: 2P -5.811663551 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244856 0.000000 14883.066534 14889.311390 :RTO002: 2 7.329127 0.000000 1886.294962 1893.624089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6646088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0000426 for atom 1 spin 1) 0.0000302 :BIG check (qbig,qrms,qtot) 0.142D-04 0.231D-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 6.61841 DISTAN 0.0000344 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000189 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8409 Expected 0.9287 Next 0.2829 All 0.8180 :INFO : Bounds 0.132D+00 0.200D+00 0.353D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.883 RED 0.841 PRED 0.929 NEXT 0.283 :INFO : DMIXM and Projections 0.132D+00 0.283D+00 :DIRP : |BROYD|= 0.476D-03 |PRATT|= 0.769D-04 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.217D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715900 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.477 0.000 0.000 12.477 partial forces :FOR002: 2.ATOM 7.025 0.000 0.000 -7.025 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.204 7.204 7.204 partial forces :FCA002: 2.ATOM -4.056 -4.056 -4.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.203598924 7.203598924 7.203598924 partial forces :FGL002: 2.ATOM -4.055885425 -4.055885425 -4.055885425 partial forces ------- FeSi.scf0 -------- --------- :ITE837:837. 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 = 2.60002 *10**21 V / m**2 V20 TOT/SRF= 2.25169 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 -1.30001 0.00000 0.00000 -1.30001 0.00000 0.00000 0.00000 -1.30001 0.00000 0.00000 -1.30001 0.00000 0.00000 0.00000 2.60002 0.00000 0.00000 2.60002 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 = 0.38446E+00 :EFG002: EFG = -3.10611 *10**21 V / m**2 V20 TOT/SRF= -2.68997 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 1.55306 0.00000 0.00000 1.55306 0.00000 0.00000 0.00000 1.55306 0.00000 0.00000 1.55306 0.00000 0.00000 0.00000 -3.10611 0.00000 0.00000 -3.10611 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 109.013 0.000 0.000 109.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.673 0.000 0.000 -180.673 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599080E-03 :DEN : DENSITY INTEGRALS = -5375.802976 (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 0.14039 0.96510 -0.82471 v5,v5c,v5x 0.14039 0.96510 -0.82471 ------- 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: -3.1568821 -3.1568821 -3.1568821 -3.1528767 -3.1432023 :EIG00006: -3.1432023 -3.1432023 -3.1395207 -3.1395207 -3.1381575 :EIG00011: -3.1381575 -3.1381575 -0.1816751 0.2045525 0.2045525 :EIG00016: 0.2045525 0.4033527 0.4033527 0.4033527 0.5106481 :EIG00021: 0.5106481 0.5106481 0.5386335 0.5580940 0.5580940 :EIG00026: 0.5747080 0.5747080 0.5747080 0.6182535 0.6182535 :EIG00031: 0.6182535 0.7226580 0.7226580 0.7226580 0.7329098 :EIG00036: 0.7329098 0.7874428 0.7874428 0.7874428 0.9745320 :EIG00041: 0.9745320 0.9745320 1.0160373 1.0160373 1.0605149 :EIG00046: 1.0605149 1.0605149 1.1732981 1.2534260 1.2534260 :EIG00051: 1.2534260 1.3935986 1.3935986 1.3935986 1.4906810 :EIG00056: 1.5382525 1.5427413 1.5427413 1.5427413 1.8746332 :EIG00061: 1.8746332 2.0495648 2.0495648 2.0495648 2.1080405 :EIG00066: 2.1494387 2.1494387 2.2017459 2.2017459 2.2017459 :EIG00071: 2.3173410 2.3173410 2.3173410 2.4747443 2.4747444 :EIG00076: 2.4747444 2.5104812 2.5104812 2.5434826 2.5434826 :EIG00081: 2.5434826 2.7228670 2.7228670 2.7228670 2.7761593 :EIG00086: 2.8889050 2.8889050 2.8889050 2.9035234 2.9311390 :EIG00091: 2.9311390 2.9311390 ******************************************************** :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 0.570039 0.600248 2.00000000 :BAN00027: 27 0.572610 0.625766 2.00000000 :BAN00028: 28 0.573514 0.626751 2.00000000 :BAN00029: 29 0.601650 0.684361 2.00000000 :BAN00030: 30 0.614401 0.685331 2.00000000 :BAN00031: 31 0.618254 0.690254 2.00000000 :BAN00032: 32 0.655146 0.722658 2.00000000 :BAN00033: 33 0.672036 0.722658 2.00000000 :BAN00034: 34 0.672610 0.731477 2.00000000 :BAN00035: 35 0.693996 0.738587 2.00000000 :BAN00036: 36 0.694193 0.741503 2.00000000 :BAN00037: 37 0.749075 0.787856 0.00000000 :BAN00038: 38 0.754094 0.789292 0.00000000 :BAN00039: 39 0.778456 0.884238 0.00000000 :BAN00040: 40 0.779002 0.974532 0.00000000 :BAN00041: 41 0.900110 1.152164 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74150 :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 = 0.81402 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1750 0.0240 2.1531 4.2910 0.0000 1.4157 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 -3.1456 0.0001 -3.1437 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 0.4656 0.3724 6.1749 0.6294 0.0240 0.5287 :VZZ001: EFG INSIDE SPHERE 1 = 2.467308 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9166 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.9161 0.4315 0.1570 0.5682 0.0136 0.5999 :VZZ002: EFG INSIDE SPHERE 2 = -3.268102 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.254597206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.930567376 = 26.2374384384 sum_i Sigma_oo(i)*n(i)/2= 81.4288511739 *n/2= 81.5423170045 :EORB -1.06183489882 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.658 0.000 0.000 -96.658 :1S 001: 1S -513.044320029 Ry :2S 001: 2S -58.976519425 Ry :2PP001: 2P* -50.678075199 Ry :2P 001: 2P -49.760705216 Ry :3S 001: 3S -5.638357966 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.611 0.000 0.000 173.611 :1S 002: 1S -130.050312733 Ry :2S 002: 2S -9.058091997 Ry :2PP002: 2P* -5.859151160 Ry :2P 002: 2P -5.811661555 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244899 0.000000 14883.067383 14889.312281 :RTO002: 2 7.329099 0.000000 1886.295036 1893.624136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6646365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000483 for atom 1 spin 1) 0.0000265 :BIG check (qbig,qrms,qtot) 0.161D-04 0.243D-04 0.265D-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 0.0000151 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000118 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.5392 Expected 0.2829 Next 0.3556 All 0.6043 :INFO : Bounds 0.218D+00 0.200D+00 0.281D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 0.539 PRED 0.283 NEXT 0.356 :INFO : DMIXM and Projections 0.200D+00 0.356D+00 :DIRP : |BROYD|= 0.905D-04 |PRATT|= 0.507D-04 ANGLE= 72.0 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.199D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.715905 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.355 0.000 0.000 12.355 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 7.133 7.133 7.133 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 7.133162195 7.133162195 7.133162195 partial forces :FGL002: 2.ATOM -4.077247383 -4.077247383 -4.077247383 partial forces ------- FeSi.scf0 -------- --------- :ITE838:838. 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 = 2.60414 *10**21 V / m**2 V20 TOT/SRF= 2.25525 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 -1.30207 0.00000 0.00000 -1.30207 0.00000 0.00000 0.00000 -1.30207 0.00000 0.00000 -1.30207 0.00000 0.00000 0.00000 2.60414 0.00000 0.00000 2.60414 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 = 0.38445E+00 :EFG002: EFG = -3.10621 *10**21 V / m**2 V20 TOT/SRF= -2.69005 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 1.55310 0.00000 0.00000 1.55310 0.00000 0.00000 0.00000 1.55310 0.00000 0.00000 1.55310 0.00000 0.00000 0.00000 -3.10621 0.00000 0.00000 -3.10621 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 108.982 0.000 0.000 108.982 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.684 0.000 0.000 -180.684 :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 0.3598848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598848E-03 :DEN : DENSITY INTEGRALS = -5375.802673 (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 0.14039 0.96510 -0.82471 v5,v5c,v5x 0.14039 0.96510 -0.82471 ------- 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: -3.1568856 -3.1568856 -3.1568856 -3.1528803 -3.1432030 :EIG00006: -3.1432030 -3.1432030 -3.1395214 -3.1395214 -3.1381583 :EIG00011: -3.1381583 -3.1381583 -0.1816766 0.2045510 0.2045510 :EIG00016: 0.2045510 0.4033512 0.4033512 0.4033512 0.5106460 :EIG00021: 0.5106460 0.5106460 0.5386310 0.5580922 0.5580922 :EIG00026: 0.5747069 0.5747069 0.5747069 0.6182525 0.6182525 :EIG00031: 0.6182525 0.7226565 0.7226565 0.7226565 0.7329093 :EIG00036: 0.7329093 0.7874407 0.7874407 0.7874407 0.9745298 :EIG00041: 0.9745298 0.9745298 1.0160357 1.0160357 1.0605139 :EIG00046: 1.0605139 1.0605139 1.1732965 1.2534247 1.2534247 :EIG00051: 1.2534247 1.3935972 1.3935972 1.3935972 1.4906788 :EIG00056: 1.5382510 1.5427400 1.5427400 1.5427400 1.8746319 :EIG00061: 1.8746319 2.0495632 2.0495632 2.0495632 2.1080388 :EIG00066: 2.1494373 2.1494373 2.2017441 2.2017441 2.2017441 :EIG00071: 2.3173396 2.3173396 2.3173396 2.4747430 2.4747430 :EIG00076: 2.4747430 2.5104798 2.5104798 2.5434814 2.5434814 :EIG00081: 2.5434814 2.7228656 2.7228656 2.7228656 2.7761583 :EIG00086: 2.8889034 2.8889034 2.8889034 2.9035213 2.9311373 :EIG00091: 2.9311373 2.9311373 ******************************************************** :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 0.570037 0.600247 2.00000000 :BAN00027: 27 0.572609 0.625764 2.00000000 :BAN00028: 28 0.573512 0.626750 2.00000000 :BAN00029: 29 0.601648 0.684360 2.00000000 :BAN00030: 30 0.614400 0.685330 2.00000000 :BAN00031: 31 0.618253 0.690253 2.00000000 :BAN00032: 32 0.655144 0.722656 2.00000000 :BAN00033: 33 0.672035 0.722656 2.00000000 :BAN00034: 34 0.672608 0.731476 2.00000000 :BAN00035: 35 0.693993 0.738586 2.00000000 :BAN00036: 36 0.694192 0.741501 2.00000000 :BAN00037: 37 0.749073 0.787854 0.00000000 :BAN00038: 38 0.754092 0.789290 0.00000000 :BAN00039: 39 0.778455 0.884236 0.00000000 :BAN00040: 40 0.779000 0.974530 0.00000000 :BAN00041: 41 0.900108 1.152163 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74150 :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 = 0.81405 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993107 :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 1.4159 2.5854 2.1735 0.0000 0.0000 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 -3.1456 0.0001 -3.1437 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 = 2.480884 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268109 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.255230895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9335305979 = 26.2378693526 sum_i Sigma_oo(i)*n(i)/2= 81.4317389357 *n/2= 81.5329505094 :EORB -1.05821002858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.624 0.000 0.000 -96.624 :1S 001: 1S -513.044322925 Ry :2S 001: 2S -58.976521782 Ry :2PP001: 2P* -50.678077596 Ry :2P 001: 2P -49.760707611 Ry :3S 001: 3S -5.638359623 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.617 0.000 0.000 173.617 :1S 002: 1S -130.050315486 Ry :2S 002: 2S -9.058093725 Ry :2PP002: 2P* -5.859152982 Ry :2P 002: 2P -5.811663373 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245000 0.000000 14883.067820 14889.312819 :RTO002: 2 7.329027 0.000000 1886.295058 1893.624085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000759 :DIS : CHARGE DISTANCE ( 0.0002872 for atom 1 spin 1) 0.0001815 :BIG check (qbig,qrms,qtot) 0.957D-04 0.149D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61796 DISTAN 0.0000449 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000433 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 3.3476 Expected 0.3556 Next 0.0976 All 3.6355 :INFO : Bounds 0.100D+00 0.200D+00 0.102D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 3.348 PRED 0.356 NEXT 0.098 :INFO : DMIXM and Projections 0.100D+00 0.976D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.761D-04 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.267D-03 |PRATT|= 0.361D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.358 0.000 0.000 12.358 partial forces :FOR002: 2.ATOM 7.067 0.000 0.000 -7.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.135 7.135 7.135 partial forces :FCA002: 2.ATOM -4.080 -4.080 -4.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.134894246 7.134894246 7.134894246 partial forces :FGL002: 2.ATOM -4.080134135 -4.080134135 -4.080134135 partial forces ------- FeSi.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64186E+00 :EFG001: EFG = 2.60451 *10**21 V / m**2 V20 TOT/SRF= 2.25557 0.10747 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30225 0.00000 0.00000 -1.30225 0.00000 0.00000 0.00000 -1.30225 0.00000 0.00000 -1.30225 0.00000 0.00000 0.00000 2.60451 0.00000 0.00000 2.60451 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 = 0.38446E+00 :EFG002: EFG = -3.10618 *10**21 V / m**2 V20 TOT/SRF= -2.69003 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 1.55309 0.00000 0.00000 1.55309 0.00000 0.00000 0.00000 1.55309 0.00000 0.00000 1.55309 0.00000 0.00000 0.00000 -3.10618 0.00000 0.00000 -3.10618 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 180.680 0.000 0.000 -180.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599085E-03 :DEN : DENSITY INTEGRALS = -5375.802052 (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 0.14039 0.96510 -0.82472 v5,v5c,v5x 0.14039 0.96510 -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: -3.1568986 -3.1568986 -3.1568986 -3.1528934 -3.1432083 :EIG00006: -3.1432083 -3.1432083 -3.1395267 -3.1395267 -3.1381636 :EIG00011: -3.1381636 -3.1381636 -0.1816755 0.2045517 0.2045517 :EIG00016: 0.2045517 0.4033510 0.4033510 0.4033510 0.5106426 :EIG00021: 0.5106426 0.5106426 0.5386252 0.5580883 0.5580883 :EIG00026: 0.5747036 0.5747036 0.5747036 0.6182505 0.6182505 :EIG00031: 0.6182505 0.7226509 0.7226509 0.7226509 0.7329055 :EIG00036: 0.7329055 0.7874331 0.7874331 0.7874331 0.9745264 :EIG00041: 0.9745264 0.9745264 1.0160328 1.0160328 1.0605128 :EIG00046: 1.0605128 1.0605128 1.1732960 1.2534239 1.2534239 :EIG00051: 1.2534239 1.3935982 1.3935982 1.3935982 1.4906787 :EIG00056: 1.5382514 1.5427405 1.5427405 1.5427405 1.8746331 :EIG00061: 1.8746331 2.0495638 2.0495638 2.0495638 2.1080378 :EIG00066: 2.1494383 2.1494383 2.2017455 2.2017455 2.2017455 :EIG00071: 2.3173406 2.3173406 2.3173406 2.4747440 2.4747440 :EIG00076: 2.4747440 2.5104813 2.5104813 2.5434819 2.5434819 :EIG00081: 2.5434819 2.7228660 2.7228660 2.7228660 2.7761598 :EIG00086: 2.8889029 2.8889029 2.8889029 2.9035216 2.9311376 :EIG00091: 2.9311376 2.9311376 ******************************************************** :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 0.570033 0.600245 2.00000000 :BAN00027: 27 0.572605 0.625758 2.00000000 :BAN00028: 28 0.573508 0.626744 2.00000000 :BAN00029: 29 0.601645 0.684357 2.00000000 :BAN00030: 30 0.614398 0.685327 2.00000000 :BAN00031: 31 0.618250 0.690248 2.00000000 :BAN00032: 32 0.655138 0.722651 2.00000000 :BAN00033: 33 0.672030 0.722651 2.00000000 :BAN00034: 34 0.672603 0.731472 2.00000000 :BAN00035: 35 0.693986 0.738581 2.00000000 :BAN00036: 36 0.694185 0.741495 2.00000000 :BAN00037: 37 0.749066 0.787848 0.00000000 :BAN00038: 38 0.754085 0.789284 0.00000000 :BAN00039: 39 0.778449 0.884232 0.00000000 :BAN00040: 40 0.778994 0.974526 0.00000000 :BAN00041: 41 0.900104 1.152164 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74149 :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 = 0.81404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1748 0.0240 2.1531 4.2910 0.0000 1.4159 2.5854 2.1735 0.0000 0.0000 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 -3.1456 0.0001 -3.1437 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 = 2.479193 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268085 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.255555270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9335305979 = 26.2378693526 sum_i Sigma_oo(i)*n(i)/2= 81.4317389357 *n/2= 81.5329505094 :EORB -1.05821002858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.662 0.000 0.000 -96.662 :1S 001: 1S -513.044333136 Ry :2S 001: 2S -58.976532871 Ry :2PP001: 2P* -50.678088642 Ry :2P 001: 2P -49.760718659 Ry :3S 001: 3S -5.638367915 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.614 0.000 0.000 173.614 :1S 002: 1S -130.050309057 Ry :2S 002: 2S -9.058089346 Ry :2PP002: 2P* -5.859148447 Ry :2P 002: 2P -5.811658846 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244992 0.000000 14883.067712 14889.312704 :RTO002: 2 7.328984 0.000000 1886.295029 1893.624012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914222 :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= 12.6872495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000569 :DIS : CHARGE DISTANCE ( 0.0002395 for atom 1 spin 1) 0.0001482 :BIG check (qbig,qrms,qtot) 0.798D-04 0.123D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61804 DISTAN 0.0000382 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000362 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8431 Expected 0.0976 Next 0.0889 All 0.8360 :INFO : Bounds 0.120D+00 0.200D+00 0.112D+01 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.895 RED 0.843 PRED 0.098 NEXT 0.089 :INFO : DMIXM and Projections 0.120D+00 0.889D-01 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.779D-04 ANGLE= 148.2 DEGREES :DIRB : |BROYD|= 0.436D-03 |PRATT|= 0.361D-03 ANGLE= 122.9 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6871898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.343 0.000 0.000 12.343 partial forces :FOR002: 2.ATOM 7.066 0.000 0.000 -7.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.126 7.126 7.126 partial forces :FCA002: 2.ATOM -4.080 -4.080 -4.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.126233992 7.126233992 7.126233992 partial forces :FGL002: 2.ATOM -4.079556784 -4.079556784 -4.079556784 partial forces ------- FeSi.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64186E+00 :EFG001: EFG = 2.60531 *10**21 V / m**2 V20 TOT/SRF= 2.25626 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 -1.30265 0.00000 0.00000 -1.30265 0.00000 0.00000 0.00000 -1.30265 0.00000 0.00000 -1.30265 0.00000 0.00000 0.00000 2.60531 0.00000 0.00000 2.60531 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 = 0.38445E+00 :EFG002: EFG = -3.10618 *10**21 V / m**2 V20 TOT/SRF= -2.69003 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 1.55309 0.00000 0.00000 1.55309 0.00000 0.00000 0.00000 1.55309 0.00000 0.00000 1.55309 0.00000 0.00000 0.00000 -3.10618 0.00000 0.00000 -3.10618 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 109.013 0.000 0.000 109.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.650 0.000 0.000 -180.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598493E-03 :DEN : DENSITY INTEGRALS = -5375.802704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14039 0.96510 -0.82471 v5,v5c,v5x 0.14039 0.96510 -0.82471 ------- 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: -3.1568805 -3.1568805 -3.1568805 -3.1528751 -3.1432012 :EIG00006: -3.1432012 -3.1432012 -3.1395196 -3.1395196 -3.1381564 :EIG00011: -3.1381564 -3.1381564 -0.1816778 0.2045500 0.2045500 :EIG00016: 0.2045500 0.4033503 0.4033503 0.4033503 0.5106471 :EIG00021: 0.5106471 0.5106471 0.5386328 0.5580934 0.5580934 :EIG00026: 0.5747076 0.5747076 0.5747076 0.6182530 0.6182530 :EIG00031: 0.6182530 0.7226582 0.7226582 0.7226582 0.7329103 :EIG00036: 0.7329103 0.7874436 0.7874436 0.7874436 0.9745308 :EIG00041: 0.9745308 0.9745308 1.0160364 1.0160364 1.0605137 :EIG00046: 1.0605137 1.0605137 1.1732957 1.2534240 1.2534240 :EIG00051: 1.2534240 1.3935961 1.3935961 1.3935961 1.4906778 :EIG00056: 1.5382501 1.5427391 1.5427392 1.5427392 1.8746307 :EIG00061: 1.8746307 2.0495624 2.0495624 2.0495624 2.1080392 :EIG00066: 2.1494362 2.1494362 2.2017427 2.2017427 2.2017427 :EIG00071: 2.3173382 2.3173382 2.3173382 2.4747416 2.4747416 :EIG00076: 2.4747416 2.5104784 2.5104784 2.5434803 2.5434803 :EIG00081: 2.5434803 2.7228644 2.7228644 2.7228644 2.7761568 :EIG00086: 2.8889030 2.8889030 2.8889030 2.9035204 2.9311367 :EIG00091: 2.9311367 2.9311367 ******************************************************** :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 0.570038 0.600248 2.00000000 :BAN00027: 27 0.572610 0.625766 2.00000000 :BAN00028: 28 0.573513 0.626752 2.00000000 :BAN00029: 29 0.601649 0.684361 2.00000000 :BAN00030: 30 0.614401 0.685331 2.00000000 :BAN00031: 31 0.618253 0.690254 2.00000000 :BAN00032: 32 0.655146 0.722658 2.00000000 :BAN00033: 33 0.672036 0.722658 2.00000000 :BAN00034: 34 0.672610 0.731477 2.00000000 :BAN00035: 35 0.693996 0.738587 2.00000000 :BAN00036: 36 0.694194 0.741503 2.00000000 :BAN00037: 37 0.749076 0.787856 0.00000000 :BAN00038: 38 0.754095 0.789292 0.00000000 :BAN00039: 39 0.778457 0.884237 0.00000000 :BAN00040: 40 0.779002 0.974531 0.00000000 :BAN00041: 41 0.900110 1.152162 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74150 :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 = 0.81405 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993089 :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 1.4159 2.5854 2.1735 0.0000 0.0000 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 -3.1456 0.0001 -3.1437 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 = 2.481580 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268141 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.255134235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9335305979 = 26.2378693526 sum_i Sigma_oo(i)*n(i)/2= 81.4317389357 *n/2= 81.5329505094 :EORB -1.05821002858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.624 0.000 0.000 -96.624 :1S 001: 1S -513.044323821 Ry :2S 001: 2S -58.976519869 Ry :2PP001: 2P* -50.678076014 Ry :2P 001: 2P -49.760706001 Ry :3S 001: 3S -5.638356528 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.586 0.000 0.000 173.586 :1S 002: 1S -130.050320048 Ry :2S 002: 2S -9.058096628 Ry :2PP002: 2P* -5.859156022 Ry :2P 002: 2P -5.811666407 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.245003 0.000000 14883.068134 14889.313138 :RTO002: 2 7.329047 0.000000 1886.295085 1893.624133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6652487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6871904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000843 :DIS : CHARGE DISTANCE ( 0.0003105 for atom 1 spin 1) 0.0001974 :BIG check (qbig,qrms,qtot) 0.104D-03 0.161D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61789 DISTAN 0.0000503 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000466 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.3015 Expected 0.0889 Next 0.1413 All 1.2876 :INFO : Bounds 0.929D-01 0.200D+00 0.708D+00 0.929D-01 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 1.301 PRED 0.089 NEXT 0.141 :INFO : DMIXM and Projections 0.929D-01 0.141D+00 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.797D-04 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.675D-03 |PRATT|= 0.361D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.389 0.000 0.000 12.389 partial forces :FOR002: 2.ATOM 7.064 0.000 0.000 -7.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.153 7.153 7.153 partial forces :FCA002: 2.ATOM -4.078 -4.078 -4.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.152792103 7.152792103 7.152792103 partial forces :FGL002: 2.ATOM -4.078402084 -4.078402084 -4.078402084 partial forces ------- FeSi.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64186E+00 :EFG001: EFG = 2.61641 *10**21 V / m**2 V20 TOT/SRF= 2.26587 0.10748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30820 0.00000 0.00000 -1.30820 0.00000 0.00000 0.00000 -1.30820 0.00000 0.00000 -1.30820 0.00000 0.00000 0.00000 2.61641 0.00000 0.00000 2.61641 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 = 0.38445E+00 :EFG002: EFG = -3.10636 *10**21 V / m**2 V20 TOT/SRF= -2.69018 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 1.55318 0.00000 0.00000 1.55318 0.00000 0.00000 0.00000 1.55318 0.00000 0.00000 1.55318 0.00000 0.00000 0.00000 -3.10636 0.00000 0.00000 -3.10636 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 109.022 0.000 0.000 109.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.652 0.000 0.000 -180.652 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3598977E-03 :DEN : DENSITY INTEGRALS = -5375.801149 (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 0.14039 0.96510 -0.82472 v5,v5c,v5x 0.14039 0.96510 -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: -3.1569202 -3.1569202 -3.1569202 -3.1529153 -3.1432045 :EIG00006: -3.1432045 -3.1432045 -3.1395229 -3.1395229 -3.1381601 :EIG00011: -3.1381601 -3.1381601 -0.1816788 0.2045481 0.2045481 :EIG00016: 0.2045481 0.4033476 0.4033476 0.4033476 0.5106352 :EIG00021: 0.5106352 0.5106352 0.5386144 0.5580822 0.5580822 :EIG00026: 0.5747036 0.5747036 0.5747036 0.6182514 0.6182514 :EIG00031: 0.6182514 0.7226464 0.7226464 0.7226464 0.7329098 :EIG00036: 0.7329098 0.7874237 0.7874237 0.7874237 0.9745179 :EIG00041: 0.9745179 0.9745179 1.0160281 1.0160281 1.0605132 :EIG00046: 1.0605132 1.0605132 1.1732920 1.2534209 1.2534209 :EIG00051: 1.2534209 1.3935949 1.3935949 1.3935949 1.4906719 :EIG00056: 1.5382481 1.5427383 1.5427383 1.5427383 1.8746308 :EIG00061: 1.8746308 2.0495600 2.0495600 2.0495600 2.1080321 :EIG00066: 2.1494346 2.1494346 2.2017414 2.2017414 2.2017414 :EIG00071: 2.3173379 2.3173379 2.3173379 2.4747416 2.4747416 :EIG00076: 2.4747416 2.5104782 2.5104782 2.5434795 2.5434795 :EIG00081: 2.5434795 2.7228633 2.7228633 2.7228633 2.7761585 :EIG00086: 2.8888996 2.8888996 2.8888996 2.9035165 2.9311338 :EIG00091: 2.9311338 2.9311338 ******************************************************** :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 0.570030 0.600244 2.00000000 :BAN00027: 27 0.572602 0.625753 2.00000000 :BAN00028: 28 0.573505 0.626738 2.00000000 :BAN00029: 29 0.601643 0.684360 2.00000000 :BAN00030: 30 0.614395 0.685331 2.00000000 :BAN00031: 31 0.618251 0.690248 2.00000000 :BAN00032: 32 0.655132 0.722646 2.00000000 :BAN00033: 33 0.672025 0.722646 2.00000000 :BAN00034: 34 0.672599 0.731477 2.00000000 :BAN00035: 35 0.693977 0.738579 2.00000000 :BAN00036: 36 0.694180 0.741488 2.00000000 :BAN00037: 37 0.749059 0.787841 0.00000000 :BAN00038: 38 0.754079 0.789276 0.00000000 :BAN00039: 39 0.778445 0.884226 0.00000000 :BAN00040: 40 0.778990 0.974518 0.00000000 :BAN00041: 41 0.900101 1.152159 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74149 :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 = 0.81404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1748 0.0240 2.1531 4.2910 0.0000 1.4159 2.5853 2.1736 0.0000 0.0000 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 -3.1456 0.0001 -3.1437 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 = 2.473888 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.268012 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.255837708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9335305979 = 26.2378693526 sum_i Sigma_oo(i)*n(i)/2= 81.4317389357 *n/2= 81.5329505094 :EORB -1.05821002858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.680 0.000 0.000 -96.680 :1S 001: 1S -513.044340091 Ry :2S 001: 2S -58.976539932 Ry :2PP001: 2P* -50.678095662 Ry :2P 001: 2P -49.760725685 Ry :3S 001: 3S -5.638372867 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.583 0.000 0.000 173.583 :1S 002: 1S -130.050319705 Ry :2S 002: 2S -9.058095678 Ry :2PP002: 2P* -5.859155119 Ry :2P 002: 2P -5.811665504 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244985 0.000000 14883.068563 14889.313548 :RTO002: 2 7.328987 0.000000 1886.295090 1893.624077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6651042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914274 :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= 12.6872156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000549 :DIS : CHARGE DISTANCE ( 0.0002226 for atom 1 spin 1) 0.0001387 :BIG check (qbig,qrms,qtot) 0.742D-04 0.115D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61800 DISTAN 0.0000363 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000314 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.6986 Expected 0.1413 Next 0.1482 All 0.6774 :INFO : Bounds 0.137D+00 0.200D+00 0.675D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 0.699 PRED 0.141 NEXT 0.148 :INFO : DMIXM and Projections 0.137D+00 0.148D+00 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.844D-04 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.361D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712808 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.342 0.000 0.000 12.342 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 7.126 7.126 7.126 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 7.125656642 7.125656642 7.125656642 partial forces :FGL002: 2.ATOM -4.081288835 -4.081288835 -4.081288835 partial forces ------- FeSi.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64186E+00 :EFG001: EFG = 2.61809 *10**21 V / m**2 V20 TOT/SRF= 2.26733 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 -1.30905 0.00000 0.00000 -1.30905 0.00000 0.00000 0.00000 -1.30905 0.00000 0.00000 -1.30905 0.00000 0.00000 0.00000 2.61809 0.00000 0.00000 2.61809 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 = 0.38445E+00 :EFG002: EFG = -3.10654 *10**21 V / m**2 V20 TOT/SRF= -2.69034 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 1.55327 0.00000 0.00000 1.55327 0.00000 0.00000 0.00000 1.55327 0.00000 0.00000 1.55327 0.00000 0.00000 0.00000 -3.10654 0.00000 0.00000 -3.10654 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 180.639 0.000 0.000 -180.639 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3599520E-03 :DEN : DENSITY INTEGRALS = -5375.800373 (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 0.14039 0.96511 -0.82472 v5,v5c,v5x 0.14039 0.96511 -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: -3.1569297 -3.1569297 -3.1569297 -3.1529249 -3.1432069 :EIG00006: -3.1432069 -3.1432068 -3.1395253 -3.1395253 -3.1381625 :EIG00011: -3.1381625 -3.1381625 -0.1816791 0.2045473 0.2045473 :EIG00016: 0.2045473 0.4033472 0.4033472 0.4033472 0.5106325 :EIG00021: 0.5106325 0.5106325 0.5386102 0.5580796 0.5580796 :EIG00026: 0.5747023 0.5747023 0.5747023 0.6182506 0.6182506 :EIG00031: 0.6182506 0.7226430 0.7226430 0.7226430 0.7329085 :EIG00036: 0.7329085 0.7874187 0.7874187 0.7874187 0.9745142 :EIG00041: 0.9745142 0.9745142 1.0160256 1.0160256 1.0605123 :EIG00046: 1.0605123 1.0605123 1.1732908 1.2534202 1.2534202 :EIG00051: 1.2534202 1.3935946 1.3935946 1.3935946 1.4906703 :EIG00056: 1.5382478 1.5427374 1.5427374 1.5427374 1.8746307 :EIG00061: 1.8746307 2.0495591 2.0495591 2.0495591 2.1080305 :EIG00066: 2.1494341 2.1494341 2.2017407 2.2017407 2.2017407 :EIG00071: 2.3173376 2.3173376 2.3173376 2.4747416 2.4747416 :EIG00076: 2.4747416 2.5104778 2.5104778 2.5434793 2.5434793 :EIG00081: 2.5434793 2.7228628 2.7228628 2.7228628 2.7761585 :EIG00086: 2.8888990 2.8888990 2.8888990 2.9035158 2.9311330 :EIG00091: 2.9311330 2.9311330 ******************************************************** :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 0.570028 0.600242 2.00000000 :BAN00027: 27 0.572600 0.625750 2.00000000 :BAN00028: 28 0.573503 0.626735 2.00000000 :BAN00029: 29 0.601642 0.684358 2.00000000 :BAN00030: 30 0.614393 0.685330 2.00000000 :BAN00031: 31 0.618251 0.690245 2.00000000 :BAN00032: 32 0.655128 0.722643 2.00000000 :BAN00033: 33 0.672022 0.722643 2.00000000 :BAN00034: 34 0.672596 0.731475 2.00000000 :BAN00035: 35 0.693972 0.738577 2.00000000 :BAN00036: 36 0.694176 0.741484 2.00000000 :BAN00037: 37 0.749055 0.787837 0.00000000 :BAN00038: 38 0.754074 0.789273 0.00000000 :BAN00039: 39 0.778441 0.884223 0.00000000 :BAN00040: 40 0.778987 0.974514 0.00000000 :BAN00041: 41 0.900098 1.152158 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74148 :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 = 0.81404 :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 6.1748 0.0240 2.1531 4.2910 0.0000 1.4159 2.5853 2.1736 0.0000 0.0000 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 -3.1456 0.0001 -3.1437 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 = 2.472339 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 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 -3.1491 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.267967 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.256041745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9335305979 = 26.2378693526 sum_i Sigma_oo(i)*n(i)/2= 81.4317389357 *n/2= 81.5329505094 :EORB -1.05821002858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.697 0.000 0.000 -96.697 :1S 001: 1S -513.044349522 Ry :2S 001: 2S -58.976549321 Ry :2PP001: 2P* -50.678105134 Ry :2P 001: 2P -49.760735148 Ry :3S 001: 3S -5.638377994 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.569 0.000 0.000 173.569 :1S 002: 1S -130.050324788 Ry :2S 002: 2S -9.058099244 Ry :2PP002: 2P* -5.859158776 Ry :2P 002: 2P -5.811669154 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244969 0.000000 14883.068648 14889.313617 :RTO002: 2 7.328982 0.000000 1886.295096 1893.624078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6650591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000526 :DIS : CHARGE DISTANCE ( 0.0001910 for atom 1 spin 1) 0.0001218 :BIG check (qbig,qrms,qtot) 0.637D-04 0.991D-04 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.61804 DISTAN 0.0000302 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000272 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.8499 Expected 0.1482 Next 0.0815 All 0.8645 :INFO : Bounds 0.159D+00 0.200D+00 0.123D+01 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 3.860 RED 0.850 PRED 0.148 NEXT 0.081 :INFO : DMIXM and Projections 0.159D+00 0.815D-01 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.810D-04 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.413D-03 |PRATT|= 0.361D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872913 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712812 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 7.070 0.000 0.000 -7.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.118 7.118 7.118 partial forces :FCA002: 2.ATOM -4.082 -4.082 -4.082 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 -4.081866185 -4.081866185 -4.081866185 partial forces ------- FeSi.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64187E+00 :EFG001: EFG = 2.61747 *10**21 V / m**2 V20 TOT/SRF= 2.26679 0.10748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30873 0.00000 0.00000 -1.30873 0.00000 0.00000 0.00000 -1.30873 0.00000 0.00000 -1.30873 0.00000 0.00000 0.00000 2.61747 0.00000 0.00000 2.61747 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 = 0.38445E+00 :EFG002: EFG = -3.10670 *10**21 V / m**2 V20 TOT/SRF= -2.69049 0.05493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.55335 0.00000 0.00000 1.55335 0.00000 0.00000 0.00000 1.55335 0.00000 0.00000 1.55335 0.00000 0.00000 0.00000 -3.10670 0.00000 0.00000 -3.10670 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 109.078 0.000 0.000 109.078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 180.603 0.000 0.000 -180.603 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1889761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600654E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3600654E-03 :DEN : DENSITY INTEGRALS = -5375.798715 (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 0.14039 0.96511 -0.82472 v5,v5c,v5x 0.14039 0.96511 -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: -3.1569509 -3.1569509 -3.1569509 -3.1529463 -3.1432160 :EIG00006: -3.1432160 -3.1432160 -3.1395345 -3.1395345 -3.1381719 :EIG00011: -3.1381719 -3.1381719 -0.1816776 0.2045478 0.2045478 :EIG00016: 0.2045478 0.4033471 0.4033471 0.4033471 0.5106272 :EIG00021: 0.5106272 0.5106272 0.5386011 0.5580736 0.5580736 :EIG00026: 0.5746975 0.5746975 0.5746975 0.6182476 0.6182476 :EIG00031: 0.6182476 0.7226339 0.7226339 0.7226339 0.7329022 :EIG00036: 0.7329022 0.7874066 0.7874066 0.7874066 0.9745076 :EIG00041: 0.9745076 0.9745076 1.0160203 1.0160203 1.0605096 :EIG00046: 1.0605096 1.0605096 1.1732895 1.2534190 1.2534190 :EIG00051: 1.2534190 1.3935959 1.3935959 1.3935959 1.4906693 :EIG00056: 1.5382485 1.5427371 1.5427371 1.5427371 1.8746322 :EIG00061: 1.8746322 2.0495592 2.0495592 2.0495592 2.1080291 :EIG00066: 2.1494351 2.1494351 2.2017419 2.2017419 2.2017419 :EIG00071: 2.3173386 2.3173386 2.3173386 2.4747431 2.4747431 :EIG00076: 2.4747431 2.5104793 2.5104793 2.5434801 2.5434801 :EIG00081: 2.5434801 2.7228631 2.7228631 2.7228631 2.7761601 :EIG00086: 2.8888985 2.8888985 2.8888985 2.9035162 2.9311331 :EIG00091: 2.9311331 2.9311331 ******************************************************** :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 0.570022 0.600239 2.00000000 :BAN00027: 27 0.572594 0.625741 2.00000000 :BAN00028: 28 0.573497 0.626726 2.00000000 :BAN00029: 29 0.601637 0.684353 2.00000000 :BAN00030: 30 0.614390 0.685325 2.00000000 :BAN00031: 31 0.618248 0.690238 2.00000000 :BAN00032: 32 0.655119 0.722634 2.00000000 :BAN00033: 33 0.672014 0.722634 2.00000000 :BAN00034: 34 0.672588 0.731469 2.00000000 :BAN00035: 35 0.693961 0.738569 2.00000000 :BAN00036: 36 0.694166 0.741474 2.00000000 :BAN00037: 37 0.749043 0.787828 0.00000000 :BAN00038: 38 0.754063 0.789263 0.00000000 :BAN00039: 39 0.778432 0.884216 0.00000000 :BAN00040: 40 0.778977 0.974508 0.00000000 :BAN00041: 41 0.900090 1.152158 0.00000000 Energy to separate low and high energystates: -0.23168 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74147 :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 = 0.81403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3465 6.4441 6.1749 0.0240 2.1531 4.2910 0.0000 1.4159 2.5853 2.1737 0.0000 0.0000 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 -3.1456 0.0001 -3.1438 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 6.1748 0.6293 0.0240 0.5286 :VZZ001: EFG INSIDE SPHERE 1 = 2.469692 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840540 :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 -3.1492 0.0005 -3.1483 0.0004 -3.1472 0.0002 -3.1466 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 0.9161 0.4316 0.1570 0.5683 0.0136 0.5998 :VZZ002: EFG INSIDE SPHERE 2 = -3.267897 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.256572949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.9335305979 = 26.2378693526 sum_i Sigma_oo(i)*n(i)/2= 81.4317389357 *n/2= 81.5329505094 :EORB -1.05821002858 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 96.769 0.000 0.000 -96.769 :1S 001: 1S -513.044376528 Ry :2S 001: 2S -58.976574939 Ry :2PP001: 2P* -50.678131156 Ry :2P 001: 2P -49.760761129 Ry :3S 001: 3S -5.638392147 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.537 0.000 0.000 173.537 :1S 002: 1S -130.050323201 Ry :2S 002: 2S -9.058099263 Ry :2PP002: 2P* -5.859158633 Ry :2P 002: 2P -5.811669014 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.244937 0.000000 14883.068484 14889.313421 :RTO002: 2 7.328936 0.000000 1886.295054 1893.623990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6649180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0001029 for atom 1 spin 1) 0.0000686 :BIG check (qbig,qrms,qtot) 0.343D-04 0.542D-04 0.686D-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 6.61818 DISTAN 0.0000157 :CHARG: CLM CHARGE TOTAL 0.97752 DISTAN 0.0000151 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.5381 Expected 0.0815 Next 0.1246 All 0.5534 :INFO : Bounds 0.287D+00 0.200D+00 0.803D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.856 RED 0.538 PRED 0.081 NEXT 0.125 :INFO : DMIXM and Projections 0.200D+00 0.125D+00 :DIRP : |BROYD|= 0.190D-04 |PRATT|= 0.531D-04 ANGLE= 69.3 DEGREES :DIRB : |BROYD|= 0.309D-04 |PRATT|= 0.252D-03 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712827 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.309 0.000 0.000 12.309 partial forces :FOR002: 2.ATOM 7.066 0.000 0.000 -7.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.107 7.107 7.107 partial forces :FCA002: 2.ATOM -4.080 -4.080 -4.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.106604084 7.106604084 7.106604084 partial forces :FGL002: 2.ATOM -4.079556784 -4.079556784 -4.079556784 partial forces