------- FeSi.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64195E+00 :EFG001: EFG = 2.87957 *10**21 V / m**2 V20 TOT/SRF= 2.49378 0.10900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43978 0.00000 0.00000 -1.43978 0.00000 0.00000 0.00000 -1.43978 0.00000 0.00000 -1.43978 0.00000 0.00000 0.00000 2.87957 0.00000 0.00000 2.87957 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 = 0.38506E+00 :EFG002: EFG = -3.06962 *10**21 V / m**2 V20 TOT/SRF= -2.65837 0.05535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53481 0.00000 0.00000 1.53481 0.00000 0.00000 0.00000 1.53481 0.00000 0.00000 1.53481 0.00000 0.00000 0.00000 -3.06962 0.00000 0.00000 -3.06962 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 113.354 0.000 0.000 113.354 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.138 0.000 0.000 -186.138 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608836E-03 :DEN : DENSITY INTEGRALS = -5375.568242 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14056 0.96537 -0.82482 v5,v5c,v5x 0.14056 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602042 -3.1602042 -3.1602042 -3.1562188 -3.1453650 :EIG00006: -3.1453650 -3.1453650 -3.1416893 -3.1416893 -3.1403382 :EIG00011: -3.1403382 -3.1403382 -0.1814908 0.2046373 0.2046373 :EIG00016: 0.2046373 0.4030918 0.4030918 0.4030918 0.5095508 :EIG00021: 0.5095508 0.5095508 0.5369545 0.5568325 0.5568325 :EIG00026: 0.5733308 0.5733308 0.5733308 0.6172577 0.6172577 :EIG00031: 0.6172577 0.7208643 0.7208643 0.7208643 0.7312270 :EIG00036: 0.7312270 0.7852197 0.7852197 0.7852197 0.9735295 :EIG00041: 0.9735295 0.9735295 1.0150429 1.0150429 1.0598181 :EIG00046: 1.0598181 1.0598181 1.1729655 1.2530404 1.2530404 :EIG00051: 1.2530404 1.3937516 1.3937516 1.3937516 1.4904601 :EIG00056: 1.5381960 1.5426842 1.5426842 1.5426842 1.8747862 :EIG00061: 1.8747862 2.0495803 2.0495803 2.0495803 2.1077980 :EIG00066: 2.1496266 2.1496266 2.2019622 2.2019622 2.2019622 :EIG00071: 2.3174565 2.3174565 2.3174565 2.4748269 2.4748269 :EIG00076: 2.4748269 2.5107667 2.5107667 2.5434708 2.5434708 :EIG00081: 2.5434708 2.7228006 2.7228006 2.7228006 2.7764706 :EIG00086: 2.8885427 2.8885427 2.8885427 2.9033349 2.9310604 :EIG00091: 2.9310604 2.9310604 ******************************************************** :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 0.568602 0.599153 2.00000000 :BAN00027: 27 0.571219 0.624011 2.00000000 :BAN00028: 28 0.572101 0.624978 2.00000000 :BAN00029: 29 0.600403 0.682853 2.00000000 :BAN00030: 30 0.613479 0.683866 2.00000000 :BAN00031: 31 0.617258 0.688533 2.00000000 :BAN00032: 32 0.653240 0.720864 2.00000000 :BAN00033: 33 0.670339 0.720864 2.00000000 :BAN00034: 34 0.670911 0.729788 2.00000000 :BAN00035: 35 0.691832 0.736804 2.00000000 :BAN00036: 36 0.692241 0.739500 2.00000000 :BAN00037: 37 0.746818 0.786019 0.00000000 :BAN00038: 38 0.751951 0.787465 0.00000000 :BAN00039: 39 0.776442 0.882823 0.00000000 :BAN00040: 40 0.776991 0.973529 0.00000000 :BAN00041: 41 0.898647 1.152208 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23950 :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 = 0.81640 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4451 6.1715 0.0240 2.1534 4.2917 0.0000 1.4220 2.5905 2.1590 0.0000 0.0000 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2246 0.4666 0.3713 6.1714 0.6278 0.0240 0.5272 :VZZ001: EFG INSIDE SPHERE 1 = 2.607007 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9171 0.1576 0.0137 0.3397 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 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 0.2192 0.9166 0.4307 0.1572 0.5669 0.0135 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.229029 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.364367475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4621846369 = 26.3331933375 sum_i Sigma_oo(i)*n(i)/2= 81.9617666369 *n/2= 82.0786540411 :EORB -1.06322248742 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 101.842 0.000 0.000 -101.842 :1S 001: 1S -513.047476622 Ry :2S 001: 2S -58.979989977 Ry :2PP001: 2P* -50.681520962 Ry :2P 001: 2P -49.764152875 Ry :3S 001: 3S -5.641033874 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.035 0.000 0.000 178.035 :1S 002: 1S -130.049546160 Ry :2S 002: 2S -9.057345837 Ry :2PP002: 2P* -5.858403522 Ry :2P 002: 2P -5.810914058 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254436 0.000000 14883.086215 14889.340651 :RTO002: 2 7.327866 0.000000 1886.294827 1893.622693 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6700501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6953515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001021 :DIS : CHARGE DISTANCE ( 0.0014700 for atom 1 spin 1) 0.0007861 :BIG check (qbig,qrms,qtot) 0.490D-03 0.737D-03 0.786D-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 6.63523 DISTAN 0.0003012 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002461 :REDuction and DMIX in Broyd: 1.0984 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6952840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719439 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.512 0.000 0.000 11.512 partial forces :FOR002: 2.ATOM 8.103 0.000 0.000 -8.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.646 6.646 6.646 partial forces :FCA002: 2.ATOM -4.678 -4.678 -4.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.646455944 6.646455944 6.646455944 partial forces :FGL002: 2.ATOM -4.678268982 -4.678268982 -4.678268982 partial forces ------- FeSi.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64194E+00 :EFG001: EFG = 2.87659 *10**21 V / m**2 V20 TOT/SRF= 2.49120 0.10898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.43830 0.00000 0.00000 -1.43830 0.00000 0.00000 0.00000 -1.43830 0.00000 0.00000 -1.43830 0.00000 0.00000 0.00000 2.87659 0.00000 0.00000 2.87659 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 = 0.38506E+00 :EFG002: EFG = -3.06957 *10**21 V / m**2 V20 TOT/SRF= -2.65832 0.05535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53478 0.00000 0.00000 1.53478 0.00000 0.00000 0.00000 1.53478 0.00000 0.00000 1.53478 0.00000 0.00000 0.00000 -3.06957 0.00000 0.00000 -3.06957 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 113.330 0.000 0.000 113.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.087 0.000 0.000 -186.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3608674E-03 :DEN : DENSITY INTEGRALS = -5375.572633 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14056 0.96537 -0.82481 v5,v5c,v5x 0.14056 0.96537 -0.82481 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1601614 -3.1601614 -3.1601614 -3.1561759 -3.1453328 :EIG00006: -3.1453328 -3.1453328 -3.1416570 -3.1416570 -3.1403057 :EIG00011: -3.1403057 -3.1403057 -0.1814913 0.2046387 0.2046387 :EIG00016: 0.2046387 0.4030960 0.4030960 0.4030960 0.5095661 :EIG00021: 0.5095661 0.5095661 0.5369762 0.5568494 0.5568494 :EIG00026: 0.5733497 0.5733497 0.5733497 0.6172724 0.6172724 :EIG00031: 0.6172724 0.7208893 0.7208893 0.7208893 0.7312521 :EIG00036: 0.7312521 0.7852493 0.7852493 0.7852493 0.9735453 :EIG00041: 0.9735453 0.9735453 1.0150583 1.0150583 1.0598306 :EIG00046: 1.0598306 1.0598306 1.1729717 1.2530463 1.2530463 :EIG00051: 1.2530463 1.3937515 1.3937515 1.3937515 1.4904651 :EIG00056: 1.5381978 1.5426884 1.5426884 1.5426884 1.8747862 :EIG00061: 1.8747862 2.0495829 2.0495829 2.0495829 2.1078025 :EIG00066: 2.1496264 2.1496264 2.2019624 2.2019624 2.2019624 :EIG00071: 2.3174572 2.3174572 2.3174572 2.4748271 2.4748271 :EIG00076: 2.4748271 2.5107656 2.5107656 2.5434723 2.5434723 :EIG00081: 2.5434723 2.7228034 2.7228034 2.7228034 2.7764688 :EIG00086: 2.8885483 2.8885483 2.8885484 2.9033384 2.9310638 :EIG00091: 2.9310638 2.9310638 ******************************************************** :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 0.568622 0.599169 2.00000000 :BAN00027: 27 0.571238 0.624035 2.00000000 :BAN00028: 28 0.572121 0.625001 2.00000000 :BAN00029: 29 0.600421 0.682876 2.00000000 :BAN00030: 30 0.613492 0.683888 2.00000000 :BAN00031: 31 0.617272 0.688558 2.00000000 :BAN00032: 32 0.653266 0.720889 2.00000000 :BAN00033: 33 0.670363 0.720889 2.00000000 :BAN00034: 34 0.670934 0.729813 2.00000000 :BAN00035: 35 0.691860 0.736829 2.00000000 :BAN00036: 36 0.692267 0.739527 2.00000000 :BAN00037: 37 0.746848 0.786043 0.00000000 :BAN00038: 38 0.751980 0.787490 0.00000000 :BAN00039: 39 0.776470 0.882843 0.00000000 :BAN00040: 40 0.777019 0.973545 0.00000000 :BAN00041: 41 0.898669 1.152211 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23953 :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 = 0.81642 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4451 6.1713 0.0240 2.1534 4.2917 0.0000 1.4220 2.5905 2.1589 0.0000 0.0000 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 -3.1481 0.0001 -3.1461 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2246 0.4667 0.3713 6.1713 0.6278 0.0240 0.5272 :VZZ001: EFG INSIDE SPHERE 1 = 2.609180 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9171 0.1576 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1509 0.0004 -3.1499 0.0002 -3.1492 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 0.2192 0.9166 0.4307 0.1572 0.5669 0.0135 0.5990 :VZZ002: EFG INSIDE SPHERE 2 = -3.229003 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.362792492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4621846369 = 26.3331933375 sum_i Sigma_oo(i)*n(i)/2= 81.9617666369 *n/2= 82.0786540411 :EORB -1.06322248742 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 101.801 0.000 0.000 -101.801 :1S 001: 1S -513.047408392 Ry :2S 001: 2S -58.979925264 Ry :2PP001: 2P* -50.681455368 Ry :2P 001: 2P -49.764087367 Ry :3S 001: 3S -5.640996056 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.993 0.000 0.000 177.993 :1S 002: 1S -130.049547391 Ry :2S 002: 2S -9.057347952 Ry :2PP002: 2P* -5.858405581 Ry :2P 002: 2P -5.810916120 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254499 0.000000 14883.085638 14889.340137 :RTO002: 2 7.328001 0.000000 1886.294819 1893.622820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6704058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9895115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6952834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001005 :DIS : CHARGE DISTANCE ( 0.0012715 for atom 1 spin 1) 0.0006860 :BIG check (qbig,qrms,qtot) 0.424D-03 0.638D-03 0.686D-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 6.63512 DISTAN 0.0002936 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002229 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9410 Expected 1.0000 Next 0.6483 All 0.9102 :INFO : Bounds 0.275D-01 0.200D+00 0.154D+00 0.275D-01 :DIRM : MEMORY 1/8 RESCALE 3.829 RED 0.941 PRED 1.000 NEXT 0.648 :INFO : DMIXM and Projections 0.275D-01 0.648D+00 :DIRP : |BROYD|= 0.879D-03 |PRATT|= 0.135D-03 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.334D-02 |PRATT|= 0.517D-03 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6948782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719392 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.529 0.000 0.000 11.529 partial forces :FOR002: 2.ATOM 8.094 0.000 0.000 -8.094 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.656 6.656 6.656 partial forces :FCA002: 2.ATOM -4.673 -4.673 -4.673 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.656270898 6.656270898 6.656270898 partial forces :FGL002: 2.ATOM -4.673072829 -4.673072829 -4.673072829 partial forces ------- FeSi.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64192E+00 :EFG001: EFG = 2.85628 *10**21 V / m**2 V20 TOT/SRF= 2.47361 0.10888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42814 0.00000 0.00000 -1.42814 0.00000 0.00000 0.00000 -1.42814 0.00000 0.00000 -1.42814 0.00000 0.00000 0.00000 2.85628 0.00000 0.00000 2.85628 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 = 0.38504E+00 :EFG002: EFG = -3.06915 *10**21 V / m**2 V20 TOT/SRF= -2.65797 0.05540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53458 0.00000 0.00000 1.53458 0.00000 0.00000 0.00000 1.53458 0.00000 0.00000 1.53458 0.00000 0.00000 0.00000 -3.06915 0.00000 0.00000 -3.06915 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 113.163 0.000 0.000 113.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.728 0.000 0.000 -185.728 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607548E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607548E-03 :DEN : DENSITY INTEGRALS = -5375.598493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82481 v5,v5c,v5x 0.14055 0.96536 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599090 -3.1599090 -3.1599090 -3.1559222 -3.1451520 :EIG00006: -3.1451520 -3.1451520 -3.1414758 -3.1414758 -3.1401238 :EIG00011: -3.1401238 -3.1401238 -0.1814923 0.2046494 0.2046494 :EIG00016: 0.2046494 0.4031194 0.4031194 0.4031194 0.5096568 :EIG00021: 0.5096568 0.5096568 0.5371036 0.5569481 0.5569481 :EIG00026: 0.5734556 0.5734556 0.5734556 0.6173551 0.6173551 :EIG00031: 0.6173551 0.7210330 0.7210330 0.7210330 0.7313923 :EIG00036: 0.7313923 0.7854223 0.7854223 0.7854223 0.9736412 :EIG00041: 0.9736412 0.9736412 1.0151485 1.0151485 1.0599013 :EIG00046: 1.0599013 1.0599013 1.1730082 1.2530793 1.2530793 :EIG00051: 1.2530793 1.3937524 1.3937524 1.3937524 1.4904973 :EIG00056: 1.5382086 1.5427148 1.5427148 1.5427148 1.8747870 :EIG00061: 1.8747870 2.0496005 2.0496005 2.0496005 2.1078312 :EIG00066: 2.1496277 2.1496277 2.2019664 2.2019665 2.2019665 :EIG00071: 2.3174616 2.3174616 2.3174616 2.4748284 2.4748284 :EIG00076: 2.4748284 2.5107622 2.5107622 2.5434804 2.5434804 :EIG00081: 2.5434804 2.7228197 2.7228197 2.7228197 2.7764585 :EIG00086: 2.8885814 2.8885814 2.8885814 2.9033600 2.9310854 :EIG00091: 2.9310854 2.9310854 ******************************************************** :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 0.568735 0.599257 2.00000000 :BAN00027: 27 0.571350 0.624171 2.00000000 :BAN00028: 28 0.572233 0.625139 2.00000000 :BAN00029: 29 0.600521 0.683001 2.00000000 :BAN00030: 30 0.613569 0.684010 2.00000000 :BAN00031: 31 0.617355 0.688699 2.00000000 :BAN00032: 32 0.653413 0.721033 2.00000000 :BAN00033: 33 0.670497 0.721033 2.00000000 :BAN00034: 34 0.671069 0.729954 2.00000000 :BAN00035: 35 0.692027 0.736974 2.00000000 :BAN00036: 36 0.692419 0.739685 2.00000000 :BAN00037: 37 0.747023 0.786188 0.00000000 :BAN00038: 38 0.752147 0.787633 0.00000000 :BAN00039: 39 0.776630 0.882962 0.00000000 :BAN00040: 40 0.777179 0.973641 0.00000000 :BAN00041: 41 0.898795 1.152229 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23968 :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 = 0.81659 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1704 0.0240 2.1534 4.2917 0.0000 1.4218 2.5904 2.1583 0.0000 0.0000 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 -3.1479 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2247 0.4667 0.3714 6.1703 0.6280 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.623999 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9174 0.1577 0.0137 0.3398 0.5775 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1516 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 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 0.2193 0.9168 0.4308 0.1573 0.5670 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.228960 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353753816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4621846369 = 26.3331933375 sum_i Sigma_oo(i)*n(i)/2= 81.9617666369 *n/2= 82.0786540411 :EORB -1.06322248742 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 101.518 0.000 0.000 -101.518 :1S 001: 1S -513.047013788 Ry :2S 001: 2S -58.979549198 Ry :2PP001: 2P* -50.681074359 Ry :2P 001: 2P -49.763706843 Ry :3S 001: 3S -5.640778221 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.703 0.000 0.000 177.703 :1S 002: 1S -130.049540562 Ry :2S 002: 2S -9.057349496 Ry :2PP002: 2P* -5.858406582 Ry :2P 002: 2P -5.810917155 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254886 0.000000 14883.082265 14889.337151 :RTO002: 2 7.328741 0.000000 1886.294738 1893.623479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6724364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9886550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8375906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6948783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003769 :DIS : CHARGE DISTANCE ( 0.0004547 for atom 1 spin 1) 0.0004158 :BIG check (qbig,qrms,qtot) 0.152D-03 0.295D-03 0.416D-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 6.63444 DISTAN 0.0002495 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001355 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7387 Expected 0.6483 Next 0.9786 All 0.6249 :INFO : Bounds 0.440D-01 0.200D+00 0.102D+00 0.440D-01 :DIRM : MEMORY 2/8 RESCALE 3.572 RED 0.739 PRED 0.648 NEXT 0.979 :INFO : DMIXM and Projections 0.440D-01 0.979D+00 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.171D-03 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.515D-03 ANGLE= 17.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6948250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.645 0.000 0.000 11.645 partial forces :FOR002: 2.ATOM 8.025 0.000 0.000 -8.025 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.723 6.723 6.723 partial forces :FCA002: 2.ATOM -4.633 -4.633 -4.633 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.723243526 6.723243526 6.723243526 partial forces :FGL002: 2.ATOM -4.633235663 -4.633235663 -4.633235663 partial forces ------- FeSi.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64191E+00 :EFG001: EFG = 2.84883 *10**21 V / m**2 V20 TOT/SRF= 2.46716 0.10884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42442 0.00000 0.00000 -1.42442 0.00000 0.00000 0.00000 -1.42442 0.00000 0.00000 -1.42442 0.00000 0.00000 0.00000 2.84883 0.00000 0.00000 2.84883 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 = 0.38505E+00 :EFG002: EFG = -3.06897 *10**21 V / m**2 V20 TOT/SRF= -2.65781 0.05543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53449 0.00000 0.00000 1.53449 0.00000 0.00000 0.00000 1.53449 0.00000 0.00000 1.53449 0.00000 0.00000 0.00000 -3.06897 0.00000 0.00000 -3.06897 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 113.086 0.000 0.000 113.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.586 0.000 0.000 -185.586 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3607100E-03 :DEN : DENSITY INTEGRALS = -5375.602532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERY:v0,v0c,v0x -0.84021 0.00000 -0.84021 v5,v5c,v5x -0.84021 0.00000 -0.84021 :VZERX:v0,v0c,v0x 0.14055 0.96535 -0.82481 v5,v5c,v5x 0.14055 0.96535 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598712 -3.1598712 -3.1598712 -3.1558841 -3.1451409 :EIG00006: -3.1451409 -3.1451409 -3.1414646 -3.1414646 -3.1401125 :EIG00011: -3.1401125 -3.1401125 -0.1814888 0.2046549 0.2046549 :EIG00016: 0.2046549 0.4031212 0.4031212 0.4031212 0.5096706 :EIG00021: 0.5096706 0.5096706 0.5371197 0.5569599 0.5569599 :EIG00026: 0.5734609 0.5734609 0.5734609 0.6173593 0.6173593 :EIG00031: 0.6173593 0.7210459 0.7210459 0.7210459 0.7313976 :EIG00036: 0.7313976 0.7854437 0.7854437 0.7854437 0.9736591 :EIG00041: 0.9736591 0.9736591 1.0151610 1.0151610 1.0599068 :EIG00046: 1.0599068 1.0599068 1.1730133 1.2530806 1.2530806 :EIG00051: 1.2530806 1.3937557 1.3937557 1.3937557 1.4905064 :EIG00056: 1.5382099 1.5427217 1.5427217 1.5427217 1.8747892 :EIG00061: 1.8747892 2.0496077 2.0496077 2.0496077 2.1078391 :EIG00066: 2.1496328 2.1496328 2.2019728 2.2019728 2.2019728 :EIG00071: 2.3174635 2.3174635 2.3174635 2.4748288 2.4748288 :EIG00076: 2.4748288 2.5107668 2.5107668 2.5434812 2.5434812 :EIG00081: 2.5434812 2.7228224 2.7228224 2.7228224 2.7764580 :EIG00086: 2.8885861 2.8885861 2.8885861 2.9033664 2.9310925 :EIG00091: 2.9310925 2.9310925 ******************************************************** :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 0.568744 0.599263 2.00000000 :BAN00027: 27 0.571358 0.624184 2.00000000 :BAN00028: 28 0.572242 0.625153 2.00000000 :BAN00029: 29 0.600529 0.683006 2.00000000 :BAN00030: 30 0.613576 0.684014 2.00000000 :BAN00031: 31 0.617359 0.688709 2.00000000 :BAN00032: 32 0.653429 0.721046 2.00000000 :BAN00033: 33 0.670510 0.721046 2.00000000 :BAN00034: 34 0.671081 0.729959 2.00000000 :BAN00035: 35 0.692046 0.736984 2.00000000 :BAN00036: 36 0.692434 0.739701 2.00000000 :BAN00037: 37 0.747041 0.786205 0.00000000 :BAN00038: 38 0.752165 0.787650 0.00000000 :BAN00039: 39 0.776645 0.882977 0.00000000 :BAN00040: 40 0.777194 0.973659 0.00000000 :BAN00041: 41 0.898808 1.152237 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23970 :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 = 0.81660 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1703 0.0240 2.1534 4.2917 0.0000 1.4217 2.5904 2.1582 0.0000 0.0000 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 -3.1479 0.0001 -3.1459 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2247 0.4667 0.3714 6.1702 0.6280 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.629314 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7502 0.9174 0.1577 0.0137 0.3398 0.5775 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 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 0.2193 0.9168 0.4308 0.1573 0.5670 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.229144 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.352870974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4621846369 = 26.3331933375 sum_i Sigma_oo(i)*n(i)/2= 81.9617666369 *n/2= 82.0786540411 :EORB -1.06322248742 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 101.401 0.000 0.000 -101.401 :1S 001: 1S -513.046956500 Ry :2S 001: 2S -58.979497894 Ry :2PP001: 2P* -50.681021836 Ry :2P 001: 2P -49.763654437 Ry :3S 001: 3S -5.640756414 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.590 0.000 0.000 177.590 :1S 002: 1S -130.049513695 Ry :2S 002: 2S -9.057329361 Ry :2PP002: 2P* -5.858386009 Ry :2P 002: 2P -5.810896610 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254977 0.000000 14883.081659 14889.336636 :RTO002: 2 7.328732 0.000000 1886.294674 1893.623406 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6726141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885961 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8376051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6948250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003697 :DIS : CHARGE DISTANCE ( 0.0003991 for atom 1 spin 1) 0.0003844 :BIG check (qbig,qrms,qtot) 0.133D-03 0.272D-03 0.384D-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 6.63422 DISTAN 0.0002210 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0001217 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8919 Expected 0.9786 Next 0.3045 All 0.8967 :INFO : Bounds 0.490D-01 0.200D+00 0.328D+00 0.490D-01 :DIRM : MEMORY 3/8 RESCALE 3.468 RED 0.892 PRED 0.979 NEXT 0.304 :INFO : DMIXM and Projections 0.490D-01 0.304D+00 :DIRP : |BROYD|= 0.225D-02 |PRATT|= 0.164D-03 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.712D-02 |PRATT|= 0.513D-03 ANGLE= 13.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888887 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8374240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.685 0.000 0.000 11.685 partial forces :FOR002: 2.ATOM 7.996 0.000 0.000 -7.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.746 6.746 6.746 partial forces :FCA002: 2.ATOM -4.616 -4.616 -4.616 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.746337535 6.746337535 6.746337535 partial forces :FGL002: 2.ATOM -4.616492506 -4.616492506 -4.616492506 partial forces ------- FeSi.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64184E+00 :EFG001: EFG = 2.80106 *10**21 V / m**2 V20 TOT/SRF= 2.42579 0.10857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40053 0.00000 0.00000 -1.40053 0.00000 0.00000 0.00000 -1.40053 0.00000 0.00000 -1.40053 0.00000 0.00000 0.00000 2.80106 0.00000 0.00000 2.80106 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 = 0.38512E+00 :EFG002: EFG = -3.06777 *10**21 V / m**2 V20 TOT/SRF= -2.65676 0.05566 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53388 0.00000 0.00000 1.53388 0.00000 0.00000 0.00000 1.53388 0.00000 0.00000 1.53388 0.00000 0.00000 0.00000 -3.06777 0.00000 0.00000 -3.06777 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 112.509 0.000 0.000 112.509 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.663 0.000 0.000 -184.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604079E-03 :DEN : DENSITY INTEGRALS = -5375.612158 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14054 0.96535 -0.82481 v5,v5c,v5x 0.14054 0.96535 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597893 -3.1597893 -3.1597893 -3.1558004 -3.1452313 :EIG00006: -3.1452313 -3.1452313 -3.1415550 -3.1415550 -3.1402014 :EIG00011: -3.1402014 -3.1402014 -0.1814557 0.2046937 0.2046937 :EIG00016: 0.2046937 0.4031129 0.4031129 0.4031129 0.5097015 :EIG00021: 0.5097015 0.5097015 0.5371340 0.5569643 0.5569643 :EIG00026: 0.5733975 0.5733975 0.5733975 0.6173108 0.6173108 :EIG00031: 0.6173108 0.7210128 0.7210128 0.7210128 0.7312978 :EIG00036: 0.7312978 0.7854585 0.7854585 0.7854585 0.9737228 :EIG00041: 0.9737228 0.9737228 1.0151819 1.0151819 1.0598816 :EIG00046: 1.0598816 1.0598816 1.1730217 1.2530578 1.2530578 :EIG00051: 1.2530578 1.3937848 1.3937848 1.3937848 1.4905560 :EIG00056: 1.5382099 1.5427569 1.5427569 1.5427569 1.8748088 :EIG00061: 1.8748088 2.0496550 2.0496550 2.0496550 2.1078815 :EIG00066: 2.1496781 2.1496781 2.2020271 2.2020271 2.2020271 :EIG00071: 2.3174764 2.3174764 2.3174764 2.4748313 2.4748313 :EIG00076: 2.4748313 2.5108132 2.5108132 2.5434792 2.5434792 :EIG00081: 2.5434792 2.7228301 2.7228301 2.7228301 2.7764639 :EIG00086: 2.8885940 2.8885941 2.8885941 2.9034011 2.9311340 :EIG00091: 2.9311340 2.9311340 ******************************************************** :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 0.568706 0.599217 2.00000000 :BAN00027: 27 0.571319 0.624165 2.00000000 :BAN00028: 28 0.572204 0.625137 2.00000000 :BAN00029: 29 0.600496 0.682922 2.00000000 :BAN00030: 30 0.613560 0.683923 2.00000000 :BAN00031: 31 0.617311 0.688654 2.00000000 :BAN00032: 32 0.653414 0.721013 2.00000000 :BAN00033: 33 0.670484 0.721013 2.00000000 :BAN00034: 34 0.671054 0.729861 2.00000000 :BAN00035: 35 0.692045 0.736931 2.00000000 :BAN00036: 36 0.692404 0.739684 2.00000000 :BAN00037: 37 0.747029 0.786203 0.00000000 :BAN00038: 38 0.752156 0.787651 0.00000000 :BAN00039: 39 0.776619 0.882988 0.00000000 :BAN00040: 40 0.777168 0.973723 0.00000000 :BAN00041: 41 0.898797 1.152291 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23968 :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 = 0.81658 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1706 0.0240 2.1534 4.2918 0.0000 1.4217 2.5911 2.1579 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2247 0.4668 0.3714 6.1706 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.663148 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9172 0.1577 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 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 0.2193 0.9167 0.4308 0.1573 0.5670 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.230891 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.354293168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4621846369 = 26.3331933375 sum_i Sigma_oo(i)*n(i)/2= 81.9617666369 *n/2= 82.0786540411 :EORB -1.06322248742 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.581 0.000 0.000 -100.581 :1S 001: 1S -513.046855746 Ry :2S 001: 2S -58.979427190 Ry :2PP001: 2P* -50.680945869 Ry :2P 001: 2P -49.763578964 Ry :3S 001: 3S -5.640785249 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 176.855 0.000 0.000 176.855 :1S 002: 1S -130.049275664 Ry :2S 002: 2S -9.057142839 Ry :2PP002: 2P* -5.858196142 Ry :2P 002: 2P -5.810706967 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.255402 0.000000 14883.079766 14889.335168 :RTO002: 2 7.327873 0.000000 1886.294178 1893.622051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888887 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8374240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0000757 for atom 1 spin 1) 0.0000626 :BIG check (qbig,qrms,qtot) 0.252D-04 0.453D-04 0.626D-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 6.63276 DISTAN 0.0000616 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000302 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2637 Expected 0.3045 Next 0.9087 All 0.2510 :INFO : Bounds 0.980D-01 0.200D+00 0.110D+00 0.980D-01 :DIRM : MEMORY 4/8 RESCALE 3.363 RED 0.264 PRED 0.304 NEXT 0.909 :INFO : DMIXM and Projections 0.980D-01 0.909D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.888D-04 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.851D-03 |PRATT|= 0.257D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8374363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.928 0.000 0.000 11.928 partial forces :FOR002: 2.ATOM 7.808 0.000 0.000 -7.808 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.887 6.887 6.887 partial forces :FCA002: 2.ATOM -4.508 -4.508 -4.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.886633643 6.886633643 6.886633643 partial forces :FGL002: 2.ATOM -4.507950661 -4.507950661 -4.507950661 partial forces ------- FeSi.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64184E+00 :EFG001: EFG = 2.79835 *10**21 V / m**2 V20 TOT/SRF= 2.42344 0.10856 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39918 0.00000 0.00000 -1.39918 0.00000 0.00000 0.00000 -1.39918 0.00000 0.00000 -1.39918 0.00000 0.00000 0.00000 2.79835 0.00000 0.00000 2.79835 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 = 0.38512E+00 :EFG002: EFG = -3.06781 *10**21 V / m**2 V20 TOT/SRF= -2.65680 0.05566 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53391 0.00000 0.00000 1.53391 0.00000 0.00000 0.00000 1.53391 0.00000 0.00000 1.53391 0.00000 0.00000 0.00000 -3.06781 0.00000 0.00000 -3.06781 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 112.387 0.000 0.000 112.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.641 0.000 0.000 -184.641 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1887002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603796E-03 :DEN : DENSITY INTEGRALS = -5375.613482 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14054 0.96535 -0.82481 v5,v5c,v5x 0.14054 0.96535 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1597757 -3.1597757 -3.1597757 -3.1557867 -3.1452276 :EIG00006: -3.1452276 -3.1452276 -3.1415513 -3.1415513 -3.1401976 :EIG00011: -3.1401976 -3.1401976 -0.1814548 0.2046952 0.2046952 :EIG00016: 0.2046952 0.4031137 0.4031137 0.4031137 0.5097056 :EIG00021: 0.5097056 0.5097056 0.5371395 0.5569685 0.5569685 :EIG00026: 0.5733997 0.5733997 0.5733997 0.6173121 0.6173121 :EIG00031: 0.6173121 0.7210171 0.7210171 0.7210171 0.7312993 :EIG00036: 0.7312993 0.7854660 0.7854660 0.7854660 0.9737287 :EIG00041: 0.9737287 0.9737287 1.0151863 1.0151863 1.0598832 :EIG00046: 1.0598832 1.0598832 1.1730236 1.2530585 1.2530585 :EIG00051: 1.2530585 1.3937858 1.3937858 1.3937858 1.4905589 :EIG00056: 1.5382101 1.5427592 1.5427592 1.5427592 1.8748095 :EIG00061: 1.8748095 2.0496572 2.0496572 2.0496572 2.1078834 :EIG00066: 2.1496798 2.1496798 2.2020289 2.2020289 2.2020289 :EIG00071: 2.3174771 2.3174771 2.3174771 2.4748316 2.4748316 :EIG00076: 2.4748316 2.5108148 2.5108148 2.5434796 2.5434796 :EIG00081: 2.5434796 2.7228312 2.7228312 2.7228312 2.7764641 :EIG00086: 2.8885957 2.8885957 2.8885957 2.9034030 2.9311361 :EIG00091: 2.9311361 2.9311361 ******************************************************** :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 0.568709 0.599219 2.00000000 :BAN00027: 27 0.571322 0.624169 2.00000000 :BAN00028: 28 0.572207 0.625142 2.00000000 :BAN00029: 29 0.600499 0.682924 2.00000000 :BAN00030: 30 0.613562 0.683924 2.00000000 :BAN00031: 31 0.617312 0.688658 2.00000000 :BAN00032: 32 0.653420 0.721017 2.00000000 :BAN00033: 33 0.670488 0.721017 2.00000000 :BAN00034: 34 0.671058 0.729862 2.00000000 :BAN00035: 35 0.692051 0.736934 2.00000000 :BAN00036: 36 0.692408 0.739689 2.00000000 :BAN00037: 37 0.747035 0.786209 0.00000000 :BAN00038: 38 0.752162 0.787657 0.00000000 :BAN00039: 39 0.776624 0.882993 0.00000000 :BAN00040: 40 0.777173 0.973729 0.00000000 :BAN00041: 41 0.898802 1.152293 0.00000000 Energy to separate low and high energystates: -0.23145 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23969 :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 = 0.81658 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1706 0.0240 2.1534 4.2918 0.0000 1.4217 2.5911 2.1578 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2247 0.4668 0.3714 6.1705 0.6279 0.0240 0.5273 :VZZ001: EFG INSIDE SPHERE 1 = 2.665239 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9172 0.1577 0.0137 0.3398 0.5774 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 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 0.2193 0.9167 0.4308 0.1573 0.5670 0.0136 0.5991 :VZZ002: EFG INSIDE SPHERE 2 = -3.230950 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.353991077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4621846369 = 26.3331933375 sum_i Sigma_oo(i)*n(i)/2= 81.9617666369 *n/2= 82.0786540411 :EORB -1.06322248742 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.467 0.000 0.000 -100.467 :1S 001: 1S -513.046835371 Ry :2S 001: 2S -58.979408943 Ry :2PP001: 2P* -50.680927228 Ry :2P 001: 2P -49.763560361 Ry :3S 001: 3S -5.640777590 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 176.838 0.000 0.000 176.838 :1S 002: 1S -130.049271693 Ry :2S 002: 2S -9.057137130 Ry :2PP002: 2P* -5.858190596 Ry :2P 002: 2P -5.810701418 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.255436 0.000000 14883.079551 14889.334987 :RTO002: 2 7.327870 0.000000 1886.294187 1893.622057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6721694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889345 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947254 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8374363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0001120 for atom 1 spin 1) 0.0000827 :BIG check (qbig,qrms,qtot) 0.373D-04 0.620D-04 0.827D-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 6.63255 DISTAN 0.0000599 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0000245 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8954 Expected 0.9087 Next 0.2048 All 0.8309 :INFO : Bounds 0.118D+00 0.200D+00 0.488D+00 0.118D+00 :DIRM : MEMORY 5/8 RESCALE 3.235 RED 0.895 PRED 0.909 NEXT 0.205 :INFO : DMIXM and Projections 0.118D+00 0.205D+00 :DIRP : |BROYD|= 0.560D-03 |PRATT|= 0.999D-04 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.256D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889068 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8374083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.920 0.000 0.000 11.920 partial forces :FOR002: 2.ATOM 7.803 0.000 0.000 -7.803 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.882 6.882 6.882 partial forces :FCA002: 2.ATOM -4.505 -4.505 -4.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.882014841 6.882014841 6.882014841 partial forces :FGL002: 2.ATOM -4.505063910 -4.505063910 -4.505063910 partial forces ------- FeSi.scf0 -------- --------- :ITE046: 46. 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 = 2.81004 *10**21 V / m**2 V20 TOT/SRF= 2.43357 0.10868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40502 0.00000 0.00000 -1.40502 0.00000 0.00000 0.00000 -1.40502 0.00000 0.00000 -1.40502 0.00000 0.00000 0.00000 2.81004 0.00000 0.00000 2.81004 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 = 0.38510E+00 :EFG002: EFG = -3.06874 *10**21 V / m**2 V20 TOT/SRF= -2.65760 0.05560 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53437 0.00000 0.00000 1.53437 0.00000 0.00000 0.00000 1.53437 0.00000 0.00000 1.53437 0.00000 0.00000 0.00000 -3.06874 0.00000 0.00000 -3.06874 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 112.002 0.000 0.000 112.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.016 0.000 0.000 -185.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3603835E-03 :DEN : DENSITY INTEGRALS = -5375.608705 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14054 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598121 -3.1598121 -3.1598121 -3.1558235 -3.1452232 :EIG00006: -3.1452232 -3.1452232 -3.1415469 -3.1415469 -3.1401936 :EIG00011: -3.1401936 -3.1401936 -0.1814636 0.2046840 0.2046840 :EIG00016: 0.2046840 0.4031144 0.4031144 0.4031144 0.5096879 :EIG00021: 0.5096879 0.5096879 0.5371256 0.5569598 0.5569598 :EIG00026: 0.5734074 0.5734074 0.5734074 0.6173150 0.6173150 :EIG00031: 0.6173150 0.7210119 0.7210119 0.7210119 0.7313082 :EIG00036: 0.7313082 0.7854491 0.7854491 0.7854491 0.9737051 :EIG00041: 0.9737051 0.9737051 1.0151747 1.0151747 1.0598815 :EIG00046: 1.0598815 1.0598815 1.1730198 1.2530624 1.2530624 :EIG00051: 1.2530624 1.3937785 1.3937785 1.3937785 1.4905438 :EIG00056: 1.5382076 1.5427483 1.5427483 1.5427483 1.8748046 :EIG00061: 1.8748046 2.0496436 2.0496436 2.0496436 2.1078666 :EIG00066: 2.1496692 2.1496692 2.2020143 2.2020143 2.2020143 :EIG00071: 2.3174740 2.3174740 2.3174740 2.4748317 2.4748317 :EIG00076: 2.4748317 2.5108048 2.5108048 2.5434804 2.5434804 :EIG00081: 2.5434804 2.7228291 2.7228291 2.7228291 2.7764657 :EIG00086: 2.8885913 2.8885914 2.8885914 2.9033918 2.9311228 :EIG00091: 2.9311228 2.9311228 ******************************************************** :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 0.568707 0.599222 2.00000000 :BAN00027: 27 0.571320 0.624162 2.00000000 :BAN00028: 28 0.572205 0.625133 2.00000000 :BAN00029: 29 0.600498 0.682932 2.00000000 :BAN00030: 30 0.613558 0.683934 2.00000000 :BAN00031: 31 0.617315 0.688658 2.00000000 :BAN00032: 32 0.653410 0.721012 2.00000000 :BAN00033: 33 0.670482 0.721012 2.00000000 :BAN00034: 34 0.671053 0.729871 2.00000000 :BAN00035: 35 0.692037 0.736934 2.00000000 :BAN00036: 36 0.692401 0.739681 2.00000000 :BAN00037: 37 0.747025 0.786199 0.00000000 :BAN00038: 38 0.752152 0.787646 0.00000000 :BAN00039: 39 0.776619 0.882980 0.00000000 :BAN00040: 40 0.777168 0.973705 0.00000000 :BAN00041: 41 0.898793 1.152278 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23968 :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 = 0.81651 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990203 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4451 6.1704 0.0240 2.1533 4.2917 0.0000 1.4234 2.5953 2.1518 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 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: 0.3469 0.2243 0.4666 0.3716 6.1704 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.845603 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9171 0.1578 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1515 0.0005 -3.1507 0.0004 -3.1496 0.0002 -3.1490 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: 0.7495 0.2190 0.9165 0.4306 0.1574 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232623 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.369696699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3327413165 sum_i Sigma_oo(i)*n(i)/2= 81.9624407911 *n/2= 82.0752320883 :EORB -1.0580755385 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.267 0.000 0.000 -100.267 :1S 001: 1S -513.046891361 Ry :2S 001: 2S -58.979455081 Ry :2PP001: 2P* -50.680975371 Ry :2P 001: 2P -49.763608317 Ry :3S 001: 3S -5.640788509 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.140 0.000 0.000 177.140 :1S 002: 1S -130.049354147 Ry :2S 002: 2S -9.057185305 Ry :2PP002: 2P* -5.858241282 Ry :2P 002: 2P -5.810751982 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252512 0.000000 14883.080275 14889.332787 :RTO002: 2 7.323790 0.000000 1886.294472 1893.618262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6754424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9884820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889068 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8374083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003663 :DIS : CHARGE DISTANCE ( 0.0020577 for atom 1 spin 1) 0.0012120 :BIG check (qbig,qrms,qtot) 0.686D-03 0.105D-02 0.121D-02 ****************************************************** * 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 6.63221 DISTAN 0.0005441 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003553 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 12.1150 Expected 0.2048 Next 0.0478 All 13.8189 :INFO : Bounds 0.590D-01 0.200D+00 0.209D+01 0.590D-01 :DIRM : MEMORY 6/8 RESCALE 3.268 RED 12.115 PRED 0.205 NEXT 0.048 :INFO : DMIXM and Projections 0.590D-01 0.478D-01 :DIRP : |BROYD|= 0.197D-02 |PRATT|= 0.459D-03 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.749D-02 |PRATT|= 0.177D-02 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6950293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.735 0.000 0.000 11.735 partial forces :FOR002: 2.ATOM 7.876 0.000 0.000 -7.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.775 6.775 6.775 partial forces :FCA002: 2.ATOM -4.547 -4.547 -4.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.775205047 6.775205047 6.775205047 partial forces :FGL002: 2.ATOM -4.547210477 -4.547210477 -4.547210477 partial forces ------- FeSi.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64191E+00 :EFG001: EFG = 2.84886 *10**21 V / m**2 V20 TOT/SRF= 2.46719 0.10886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42443 0.00000 0.00000 -1.42443 0.00000 0.00000 0.00000 -1.42443 0.00000 0.00000 -1.42443 0.00000 0.00000 0.00000 2.84886 0.00000 0.00000 2.84886 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 = 0.38507E+00 :EFG002: EFG = -3.06918 *10**21 V / m**2 V20 TOT/SRF= -2.65799 0.05545 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53459 0.00000 0.00000 1.53459 0.00000 0.00000 0.00000 1.53459 0.00000 0.00000 1.53459 0.00000 0.00000 0.00000 -3.06918 0.00000 0.00000 -3.06918 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 112.819 0.000 0.000 112.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.625 0.000 0.000 -185.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606805E-03 :DEN : DENSITY INTEGRALS = -5375.589173 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82481 v5,v5c,v5x 0.14055 0.96537 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599999 -3.1599999 -3.1599999 -3.1560132 -3.1452702 :EIG00006: -3.1452702 -3.1452702 -3.1415943 -3.1415943 -3.1402422 :EIG00011: -3.1402422 -3.1402422 -0.1814814 0.2046566 0.2046566 :EIG00016: 0.2046566 0.4031056 0.4031056 0.4031056 0.5096228 :EIG00021: 0.5096228 0.5096228 0.5370480 0.5569029 0.5569029 :EIG00026: 0.5733844 0.5733844 0.5733844 0.6172984 0.6172984 :EIG00031: 0.6172984 0.7209527 0.7209527 0.7209527 0.7312901 :EIG00036: 0.7312901 0.7853454 0.7853454 0.7853454 0.9736166 :EIG00041: 0.9736166 0.9736166 1.0151127 1.0151127 1.0598579 :EIG00046: 1.0598579 1.0598579 1.1729941 1.2530563 1.2530563 :EIG00051: 1.2530563 1.3937614 1.3937614 1.3937614 1.4904982 :EIG00056: 1.5382026 1.5427136 1.5427136 1.5427136 1.8747929 :EIG00061: 1.8747929 2.0496074 2.0496074 2.0496074 2.1078298 :EIG00066: 2.1496422 2.1496422 2.2019818 2.2019818 2.2019818 :EIG00071: 2.3174636 2.3174636 2.3174636 2.4748288 2.4748288 :EIG00076: 2.4748288 2.5107794 2.5107794 2.5434760 2.5434760 :EIG00081: 2.5434760 2.7228145 2.7228145 2.7228145 2.7764662 :EIG00086: 2.8885684 2.8885684 2.8885684 2.9033605 2.9310882 :EIG00091: 2.9310882 2.9310882 ******************************************************** :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 0.568668 0.599199 2.00000000 :BAN00027: 27 0.571283 0.624099 2.00000000 :BAN00028: 28 0.572166 0.625068 2.00000000 :BAN00029: 29 0.600462 0.682912 2.00000000 :BAN00030: 30 0.613526 0.683920 2.00000000 :BAN00031: 31 0.617298 0.688613 2.00000000 :BAN00032: 32 0.653338 0.720953 2.00000000 :BAN00033: 33 0.670424 0.720953 2.00000000 :BAN00034: 34 0.670995 0.729852 2.00000000 :BAN00035: 35 0.691947 0.736886 2.00000000 :BAN00036: 36 0.692336 0.739604 2.00000000 :BAN00037: 37 0.746936 0.786119 0.00000000 :BAN00038: 38 0.752065 0.787566 0.00000000 :BAN00039: 39 0.776545 0.882909 0.00000000 :BAN00040: 40 0.777094 0.973617 0.00000000 :BAN00041: 41 0.898731 1.152238 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23960 :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 = 0.81643 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1708 0.0240 2.1533 4.2917 0.0000 1.4235 2.5950 2.1523 0.0000 0.0000 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 -3.1480 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4666 0.3716 6.1707 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.817134 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1578 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 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 -3.1517 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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: 0.7495 0.2189 0.9165 0.4306 0.1574 0.5667 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231635 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.373829926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3327413165 sum_i Sigma_oo(i)*n(i)/2= 81.9624407911 *n/2= 82.0752320883 :EORB -1.0580755385 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 101.202 0.000 0.000 -101.202 :1S 001: 1S -513.047167909 Ry :2S 001: 2S -58.979704363 Ry :2PP001: 2P* -50.681230246 Ry :2P 001: 2P -49.763862653 Ry :3S 001: 3S -5.640891730 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.621 0.000 0.000 177.621 :1S 002: 1S -130.049476687 Ry :2S 002: 2S -9.057288974 Ry :2PP002: 2P* -5.858345971 Ry :2P 002: 2P -5.810856571 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252040 0.000000 14883.083243 14889.335283 :RTO002: 2 7.323882 0.000000 1886.294686 1893.618568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6746138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6950297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002806 :DIS : CHARGE DISTANCE ( 0.0013595 for atom 1 spin 1) 0.0008201 :BIG check (qbig,qrms,qtot) 0.453D-03 0.694D-03 0.820D-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 6.63392 DISTAN 0.0003730 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002274 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.6631 Expected 0.0478 Next 0.0658 All 0.6432 :INFO : Bounds 0.917D-01 0.200D+00 0.152D+01 0.917D-01 :DIRM : MEMORY 7/8 RESCALE 3.280 RED 0.663 PRED 0.048 NEXT 0.066 :INFO : DMIXM and Projections 0.917D-01 0.658D-01 :DIRP : |BROYD|= 0.355D-03 |PRATT|= 0.491D-03 ANGLE= 152.0 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.177D-02 ANGLE= 147.8 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6949769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729433 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.617 0.000 0.000 11.617 partial forces :FOR002: 2.ATOM 8.004 0.000 0.000 -8.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.707 6.707 6.707 partial forces :FCA002: 2.ATOM -4.621 -4.621 -4.621 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.707077719 6.707077719 6.707077719 partial forces :FGL002: 2.ATOM -4.621111308 -4.621111308 -4.621111308 partial forces ------- FeSi.scf0 -------- --------- :ITE048: 48. 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 = 0.64190E+00 :EFG001: EFG = 2.84260 *10**21 V / m**2 V20 TOT/SRF= 2.46176 0.10883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.42130 0.00000 0.00000 -1.42130 0.00000 0.00000 0.00000 -1.42130 0.00000 0.00000 -1.42130 0.00000 0.00000 0.00000 2.84260 0.00000 0.00000 2.84260 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 = 0.38508E+00 :EFG002: EFG = -3.06915 *10**21 V / m**2 V20 TOT/SRF= -2.65796 0.05548 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53458 0.00000 0.00000 1.53458 0.00000 0.00000 0.00000 1.53458 0.00000 0.00000 1.53458 0.00000 0.00000 0.00000 -3.06915 0.00000 0.00000 -3.06915 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 112.659 0.000 0.000 112.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.532 0.000 0.000 -185.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606296E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3606296E-03 :DEN : DENSITY INTEGRALS = -5375.592199 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82481 v5,v5c,v5x 0.14055 0.96536 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599690 -3.1599690 -3.1599690 -3.1559820 -3.1452621 :EIG00006: -3.1452621 -3.1452621 -3.1415861 -3.1415861 -3.1402338 :EIG00011: -3.1402338 -3.1402338 -0.1814788 0.2046606 0.2046606 :EIG00016: 0.2046606 0.4031071 0.4031071 0.4031071 0.5096333 :EIG00021: 0.5096333 0.5096333 0.5370608 0.5569124 0.5569124 :EIG00026: 0.5733888 0.5733888 0.5733888 0.6173014 0.6173014 :EIG00031: 0.6173014 0.7209627 0.7209627 0.7209627 0.7312935 :EIG00036: 0.7312935 0.7853625 0.7853625 0.7853625 0.9736307 :EIG00041: 0.9736307 0.9736307 1.0151228 1.0151228 1.0598618 :EIG00046: 1.0598618 1.0598618 1.1729983 1.2530575 1.2530575 :EIG00051: 1.2530575 1.3937639 1.3937639 1.3937639 1.4905053 :EIG00056: 1.5382033 1.5427189 1.5427189 1.5427189 1.8747946 :EIG00061: 1.8747946 2.0496129 2.0496129 2.0496129 2.1078354 :EIG00066: 2.1496463 2.1496463 2.2019866 2.2019866 2.2019866 :EIG00071: 2.3174651 2.3174651 2.3174651 2.4748293 2.4748293 :EIG00076: 2.4748293 2.5107832 2.5107832 2.5434767 2.5434767 :EIG00081: 2.5434767 2.7228169 2.7228169 2.7228169 2.7764661 :EIG00086: 2.8885721 2.8885721 2.8885721 2.9033654 2.9310934 :EIG00091: 2.9310935 2.9310935 ******************************************************** :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 0.568674 0.599203 2.00000000 :BAN00027: 27 0.571289 0.624109 2.00000000 :BAN00028: 28 0.572173 0.625079 2.00000000 :BAN00029: 29 0.600468 0.682916 2.00000000 :BAN00030: 30 0.613531 0.683923 2.00000000 :BAN00031: 31 0.617301 0.688621 2.00000000 :BAN00032: 32 0.653350 0.720963 2.00000000 :BAN00033: 33 0.670434 0.720963 2.00000000 :BAN00034: 34 0.671005 0.729855 2.00000000 :BAN00035: 35 0.691962 0.736894 2.00000000 :BAN00036: 36 0.692347 0.739617 2.00000000 :BAN00037: 37 0.746951 0.786133 0.00000000 :BAN00038: 38 0.752079 0.787579 0.00000000 :BAN00039: 39 0.776558 0.882921 0.00000000 :BAN00040: 40 0.777107 0.973631 0.00000000 :BAN00041: 41 0.898741 1.152244 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23962 :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 = 0.81645 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1707 0.0240 2.1533 4.2917 0.0000 1.4235 2.5950 2.1522 0.0000 0.0000 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 -3.1480 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2242 0.4666 0.3716 6.1706 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.821789 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1578 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1508 0.0004 -3.1497 0.0002 -3.1491 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: 0.7495 0.2189 0.9165 0.4306 0.1574 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.231786 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.373140317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3327413165 sum_i Sigma_oo(i)*n(i)/2= 81.9624407911 *n/2= 82.0752320883 :EORB -1.0580755385 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 101.030 0.000 0.000 -101.030 :1S 001: 1S -513.047126560 Ry :2S 001: 2S -58.979665543 Ry :2PP001: 2P* -50.681190790 Ry :2P 001: 2P -49.763823260 Ry :3S 001: 3S -5.640874516 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.548 0.000 0.000 177.548 :1S 002: 1S -130.049459911 Ry :2S 002: 2S -9.057273718 Ry :2PP002: 2P* -5.858330668 Ry :2P 002: 2P -5.810841279 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252114 0.000000 14883.082807 14889.334921 :RTO002: 2 7.323875 0.000000 1886.294664 1893.618538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6747549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6949772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002928 :DIS : CHARGE DISTANCE ( 0.0014741 for atom 1 spin 1) 0.0008834 :BIG check (qbig,qrms,qtot) 0.491D-03 0.751D-03 0.883D-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 6.63360 DISTAN 0.0004012 :CHARG: CLM CHARGE TOTAL 0.97759 DISTAN 0.0002496 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0869 Expected 0.0658 Next 0.0117 All 1.0961 :INFO : Bounds 0.837D-01 0.200D+00 0.853D+01 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 3.293 RED 1.087 PRED 0.066 NEXT 0.012 :INFO : DMIXM and Projections 0.837D-01 0.117D-01 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.484D-03 ANGLE= 157.7 DEGREES :DIRB : |BROYD|= 0.451D-02 |PRATT|= 0.177D-02 ANGLE= 150.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.629 0.000 0.000 11.629 partial forces :FOR002: 2.ATOM 7.984 0.000 0.000 -7.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.714 6.714 6.714 partial forces :FCA002: 2.ATOM -4.610 -4.610 -4.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.714005922 6.714005922 6.714005922 partial forces :FGL002: 2.ATOM -4.609564303 -4.609564303 -4.609564303 partial forces ------- FeSi.scf0 -------- --------- :ITE049: 49. 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 = 2.81882 *10**21 V / m**2 V20 TOT/SRF= 2.44117 0.10872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40941 0.00000 0.00000 -1.40941 0.00000 0.00000 0.00000 -1.40941 0.00000 0.00000 -1.40941 0.00000 0.00000 0.00000 2.81882 0.00000 0.00000 2.81882 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 = 0.38509E+00 :EFG002: EFG = -3.06883 *10**21 V / m**2 V20 TOT/SRF= -2.65769 0.05557 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53442 0.00000 0.00000 1.53442 0.00000 0.00000 0.00000 1.53442 0.00000 0.00000 1.53442 0.00000 0.00000 0.00000 -3.06883 0.00000 0.00000 -3.06883 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 112.245 0.000 0.000 112.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.110 0.000 0.000 -185.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604631E-03 :DEN : DENSITY INTEGRALS = -5375.602812 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14054 0.96536 -0.82482 v5,v5c,v5x 0.14054 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598564 -3.1598564 -3.1598564 -3.1558683 -3.1452358 :EIG00006: -3.1452358 -3.1452358 -3.1415596 -3.1415596 -3.1402066 :EIG00011: -3.1402066 -3.1402066 -0.1814686 0.2046762 0.2046762 :EIG00016: 0.2046762 0.4031120 0.4031120 0.4031120 0.5096727 :EIG00021: 0.5096727 0.5096727 0.5371079 0.5569465 0.5569465 :EIG00026: 0.5734022 0.5734022 0.5734022 0.6173111 0.6173111 :EIG00031: 0.6173111 0.7209975 0.7209975 0.7209975 0.7313031 :EIG00036: 0.7313031 0.7854246 0.7854246 0.7854246 0.9736829 :EIG00041: 0.9736829 0.9736829 1.0151589 1.0151589 1.0598744 :EIG00046: 1.0598744 1.0598744 1.1730129 1.2530607 1.2530607 :EIG00051: 1.2530607 1.3937735 1.3937735 1.3937735 1.4905317 :EIG00056: 1.5382062 1.5427385 1.5427385 1.5427385 1.8748010 :EIG00061: 1.8748010 2.0496336 2.0496336 2.0496336 2.1078580 :EIG00066: 2.1496617 2.1496617 2.2020049 2.2020049 2.2020049 :EIG00071: 2.3174704 2.3174704 2.3174704 2.4748305 2.4748305 :EIG00076: 2.4748305 2.5107974 2.5107974 2.5434787 2.5434788 :EIG00081: 2.5434788 2.7228248 2.7228248 2.7228248 2.7764649 :EIG00086: 2.8885859 2.8885860 2.8885860 2.9033843 2.9311139 :EIG00091: 2.9311139 2.9311139 ******************************************************** :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 0.568698 0.599216 2.00000000 :BAN00027: 27 0.571311 0.624147 2.00000000 :BAN00028: 28 0.572196 0.625118 2.00000000 :BAN00029: 29 0.600489 0.682927 2.00000000 :BAN00030: 30 0.613550 0.683930 2.00000000 :BAN00031: 31 0.617311 0.688647 2.00000000 :BAN00032: 32 0.653394 0.720998 2.00000000 :BAN00033: 33 0.670469 0.720998 2.00000000 :BAN00034: 34 0.671039 0.729866 2.00000000 :BAN00035: 35 0.692016 0.736922 2.00000000 :BAN00036: 36 0.692386 0.739662 2.00000000 :BAN00037: 37 0.747004 0.786180 0.00000000 :BAN00038: 38 0.752131 0.787627 0.00000000 :BAN00039: 39 0.776601 0.882963 0.00000000 :BAN00040: 40 0.777150 0.973683 0.00000000 :BAN00041: 41 0.898777 1.152266 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23966 :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 = 0.81649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4451 6.1705 0.0240 2.1533 4.2917 0.0000 1.4234 2.5952 2.1519 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 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: 0.3469 0.2243 0.4666 0.3716 6.1704 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.839165 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1578 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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: 0.7495 0.2190 0.9165 0.4306 0.1574 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232380 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.370708381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3327413165 sum_i Sigma_oo(i)*n(i)/2= 81.9624407911 *n/2= 82.0752320883 :EORB -1.0580755385 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.523 0.000 0.000 -100.523 :1S 001: 1S -513.046997281 Ry :2S 001: 2S -58.979536508 Ry :2PP001: 2P* -50.681060580 Ry :2P 001: 2P -49.763693177 Ry :3S 001: 3S -5.640814158 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.208 0.000 0.000 177.208 :1S 002: 1S -130.049385425 Ry :2S 002: 2S -9.057213358 Ry :2PP002: 2P* -5.858269488 Ry :2P 002: 2P -5.810780166 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252375 0.000000 14883.081439 14889.333814 :RTO002: 2 7.323835 0.000000 1886.294518 1893.618353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6752479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003381 :DIS : CHARGE DISTANCE ( 0.0018828 for atom 1 spin 1) 0.0011105 :BIG check (qbig,qrms,qtot) 0.628D-03 0.956D-03 0.111D-02 ****************************************************** * 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 6.63256 DISTAN 0.0005039 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003253 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.2795 Expected 0.0117 Next 0.0125 All 1.2995 :INFO : Bounds 0.644D-01 0.200D+00 0.801D+01 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 3.259 RED 1.280 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.644D-01 0.125D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.462D-03 ANGLE= 133.3 DEGREES :DIRB : |BROYD|= 0.873D-03 |PRATT|= 0.177D-02 ANGLE= 91.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.722 0.000 0.000 11.722 partial forces :FOR002: 2.ATOM 7.902 0.000 0.000 -7.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.768 6.768 6.768 partial forces :FCA002: 2.ATOM -4.562 -4.562 -4.562 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.767699494 6.767699494 6.767699494 partial forces :FGL002: 2.ATOM -4.562221584 -4.562221584 -4.562221584 partial forces ------- FeSi.scf0 -------- --------- :ITE050: 50. 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 = 2.81602 *10**21 V / m**2 V20 TOT/SRF= 2.43875 0.10868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40801 0.00000 0.00000 -1.40801 0.00000 0.00000 0.00000 -1.40801 0.00000 0.00000 -1.40801 0.00000 0.00000 0.00000 2.81602 0.00000 0.00000 2.81602 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 = 0.38509E+00 :EFG002: EFG = -3.06864 *10**21 V / m**2 V20 TOT/SRF= -2.65752 0.05558 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53432 0.00000 0.00000 1.53432 0.00000 0.00000 0.00000 1.53432 0.00000 0.00000 1.53432 0.00000 0.00000 0.00000 -3.06864 0.00000 0.00000 -3.06864 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 112.423 0.000 0.000 112.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.946 0.000 0.000 -184.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604741E-03 :DEN : DENSITY INTEGRALS = -5375.600859 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598519 -3.1598519 -3.1598519 -3.1558637 -3.1452421 :EIG00006: -3.1452421 -3.1452421 -3.1415659 -3.1415659 -3.1402128 :EIG00011: -3.1402128 -3.1402128 -0.1814682 0.2046763 0.2046763 :EIG00016: 0.2046763 0.4031109 0.4031109 0.4031109 0.5096758 :EIG00021: 0.5096758 0.5096758 0.5371105 0.5569475 0.5569475 :EIG00026: 0.5733998 0.5733998 0.5733998 0.6173095 0.6173095 :EIG00031: 0.6173095 0.7209961 0.7209961 0.7209961 0.7312979 :EIG00036: 0.7312979 0.7854260 0.7854260 0.7854260 0.9736843 :EIG00041: 0.9736843 0.9736843 1.0151581 1.0151581 1.0598709 :EIG00046: 1.0598709 1.0598709 1.1730115 1.2530590 1.2530590 :EIG00051: 1.2530590 1.3937734 1.3937734 1.3937734 1.4905321 :EIG00056: 1.5382062 1.5427375 1.5427375 1.5427375 1.8748006 :EIG00061: 1.8748006 2.0496336 2.0496336 2.0496336 2.1078615 :EIG00066: 2.1496620 2.1496620 2.2020050 2.2020050 2.2020050 :EIG00071: 2.3174691 2.3174691 2.3174691 2.4748297 2.4748297 :EIG00076: 2.4748297 2.5107970 2.5107970 2.5434774 2.5434774 :EIG00081: 2.5434774 2.7228234 2.7228234 2.7228234 2.7764629 :EIG00086: 2.8885865 2.8885865 2.8885865 2.9033862 2.9311151 :EIG00091: 2.9311151 2.9311151 ******************************************************** :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 0.568697 0.599215 2.00000000 :BAN00027: 27 0.571310 0.624147 2.00000000 :BAN00028: 28 0.572195 0.625119 2.00000000 :BAN00029: 29 0.600488 0.682922 2.00000000 :BAN00030: 30 0.613550 0.683925 2.00000000 :BAN00031: 31 0.617309 0.688645 2.00000000 :BAN00032: 32 0.653394 0.720996 2.00000000 :BAN00033: 33 0.670468 0.720996 2.00000000 :BAN00034: 34 0.671038 0.729860 2.00000000 :BAN00035: 35 0.692018 0.736919 2.00000000 :BAN00036: 36 0.692385 0.739662 2.00000000 :BAN00037: 37 0.747004 0.786180 0.00000000 :BAN00038: 38 0.752131 0.787627 0.00000000 :BAN00039: 39 0.776600 0.882963 0.00000000 :BAN00040: 40 0.777149 0.973684 0.00000000 :BAN00041: 41 0.898775 1.152267 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23966 :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 = 0.81649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4451 6.1705 0.0240 2.1533 4.2917 0.0000 1.4234 2.5952 2.1519 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 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: 0.3469 0.2243 0.4666 0.3716 6.1704 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.841085 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1578 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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: 0.7495 0.2190 0.9165 0.4306 0.1574 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232459 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.370795162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3327413165 sum_i Sigma_oo(i)*n(i)/2= 81.9624407911 *n/2= 82.0752320883 :EORB -1.0580755385 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.629 0.000 0.000 -100.629 :1S 001: 1S -513.047078691 Ry :2S 001: 2S -58.979579807 Ry :2PP001: 2P* -50.681108921 Ry :2P 001: 2P -49.763741067 Ry :3S 001: 3S -5.640817185 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.068 0.000 0.000 177.068 :1S 002: 1S -130.049369665 Ry :2S 002: 2S -9.057208327 Ry :2PP002: 2P* -5.858263680 Ry :2P 002: 2P -5.810774393 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252342 0.000000 14883.082328 14889.334670 :RTO002: 2 7.323840 0.000000 1886.294439 1893.618279 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6752340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003380 :DIS : CHARGE DISTANCE ( 0.0018785 for atom 1 spin 1) 0.0011083 :BIG check (qbig,qrms,qtot) 0.626D-03 0.954D-03 0.111D-02 ****************************************************** * 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 6.63255 DISTAN 0.0005113 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003243 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0060 Expected 0.0125 Next 0.0100 All 0.9984 :INFO : Bounds 0.645D-01 0.200D+00 0.100D+02 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 3.232 RED 1.006 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.645D-01 0.997D-02 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.466D-03 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.177D-02 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6948556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.794 0.000 0.000 11.794 partial forces :FOR002: 2.ATOM 7.878 0.000 0.000 -7.878 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.809 6.809 6.809 partial forces :FCA002: 2.ATOM -4.548 -4.548 -4.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.809268711 6.809268711 6.809268711 partial forces :FGL002: 2.ATOM -4.548365178 -4.548365178 -4.548365178 partial forces ------- FeSi.scf0 -------- --------- :ITE051: 51. 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 = 0.64188E+00 :EFG001: EFG = 2.82172 *10**21 V / m**2 V20 TOT/SRF= 2.44368 0.10873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41086 0.00000 0.00000 -1.41086 0.00000 0.00000 0.00000 -1.41086 0.00000 0.00000 -1.41086 0.00000 0.00000 0.00000 2.82172 0.00000 0.00000 2.82172 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 = 0.38509E+00 :EFG002: EFG = -3.06870 *10**21 V / m**2 V20 TOT/SRF= -2.65757 0.05555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53435 0.00000 0.00000 1.53435 0.00000 0.00000 0.00000 1.53435 0.00000 0.00000 1.53435 0.00000 0.00000 0.00000 -3.06870 0.00000 0.00000 -3.06870 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 112.387 0.000 0.000 112.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.126 0.000 0.000 -185.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605295E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605295E-03 :DEN : DENSITY INTEGRALS = -5375.602545 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14055 0.96536 -0.82482 v5,v5c,v5x 0.14055 0.96536 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598718 -3.1598718 -3.1598718 -3.1558838 -3.1452374 :EIG00006: -3.1452374 -3.1452374 -3.1415612 -3.1415612 -3.1402083 :EIG00011: -3.1402083 -3.1402083 -0.1814704 0.2046736 0.2046736 :EIG00016: 0.2046736 0.4031111 0.4031111 0.4031111 0.5096673 :EIG00021: 0.5096673 0.5096673 0.5371013 0.5569415 0.5569415 :EIG00026: 0.5734008 0.5734008 0.5734008 0.6173101 0.6173101 :EIG00031: 0.6173101 0.7209930 0.7209930 0.7209930 0.7313029 :EIG00036: 0.7313029 0.7854161 0.7854161 0.7854161 0.9736757 :EIG00041: 0.9736757 0.9736757 1.0151541 1.0151541 1.0598734 :EIG00046: 1.0598734 1.0598734 1.1730109 1.2530598 1.2530598 :EIG00051: 1.2530598 1.3937716 1.3937716 1.3937716 1.4905280 :EIG00056: 1.5382056 1.5427358 1.5427358 1.5427358 1.8747996 :EIG00061: 1.8747996 2.0496306 2.0496306 2.0496306 2.1078547 :EIG00066: 2.1496588 2.1496588 2.2020022 2.2020022 2.2020022 :EIG00071: 2.3174694 2.3174694 2.3174694 2.4748300 2.4748300 :EIG00076: 2.4748300 2.5107947 2.5107947 2.5434780 2.5434780 :EIG00081: 2.5434780 2.7228231 2.7228231 2.7228231 2.7764649 :EIG00086: 2.8885841 2.8885841 2.8885841 2.9033814 2.9311110 :EIG00091: 2.9311110 2.9311110 ******************************************************** :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 0.568695 0.599215 2.00000000 :BAN00027: 27 0.571308 0.624142 2.00000000 :BAN00028: 28 0.572193 0.625113 2.00000000 :BAN00029: 29 0.600486 0.682926 2.00000000 :BAN00030: 30 0.613548 0.683930 2.00000000 :BAN00031: 31 0.617310 0.688644 2.00000000 :BAN00032: 32 0.653388 0.720993 2.00000000 :BAN00033: 33 0.670464 0.720993 2.00000000 :BAN00034: 34 0.671035 0.729865 2.00000000 :BAN00035: 35 0.692009 0.736919 2.00000000 :BAN00036: 36 0.692381 0.739656 2.00000000 :BAN00037: 37 0.746997 0.786174 0.00000000 :BAN00038: 38 0.752124 0.787620 0.00000000 :BAN00039: 39 0.776596 0.882957 0.00000000 :BAN00040: 40 0.777145 0.973676 0.00000000 :BAN00041: 41 0.898773 1.152263 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23966 :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 = 0.81649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4451 6.1705 0.0240 2.1533 4.2917 0.0000 1.4234 2.5952 2.1520 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 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: 0.3469 0.2242 0.4666 0.3716 6.1705 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.836336 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1578 0.0137 0.3398 0.5773 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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: 0.7495 0.2190 0.9165 0.4306 0.1574 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.232260 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.371006224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3327413165 sum_i Sigma_oo(i)*n(i)/2= 81.9624407911 *n/2= 82.0752320883 :EORB -1.0580755385 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.684 0.000 0.000 -100.684 :1S 001: 1S -513.046962261 Ry :2S 001: 2S -58.979527639 Ry :2PP001: 2P* -50.681048440 Ry :2P 001: 2P -49.763681326 Ry :3S 001: 3S -5.640820966 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.214 0.000 0.000 177.214 :1S 002: 1S -130.049401876 Ry :2S 002: 2S -9.057226483 Ry :2PP002: 2P* -5.858282792 Ry :2P 002: 2P -5.810793455 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252351 0.000000 14883.081058 14889.333409 :RTO002: 2 7.323851 0.000000 1886.294551 1893.618402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6751886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6948562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003209 :DIS : CHARGE DISTANCE ( 0.0018212 for atom 1 spin 1) 0.0010710 :BIG check (qbig,qrms,qtot) 0.607D-03 0.925D-03 0.107D-02 ****************************************************** * 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 6.63280 DISTAN 0.0004816 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0003135 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9543 Expected 0.0100 Next 0.0115 All 0.9648 :INFO : Bounds 0.668D-01 0.200D+00 0.873D+01 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 3.264 RED 0.954 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.668D-01 0.115D-01 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.460D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.901D-04 |PRATT|= 0.177D-02 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6948588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.729387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.703 0.000 0.000 11.703 partial forces :FOR002: 2.ATOM 7.912 0.000 0.000 -7.912 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.757 6.757 6.757 partial forces :FCA002: 2.ATOM -4.568 -4.568 -4.568 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.756729840 6.756729840 6.756729840 partial forces :FGL002: 2.ATOM -4.567995086 -4.567995086 -4.567995086 partial forces ------- FeSi.scf0 -------- --------- :ITE052: 52. 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 = 0.64188E+00 :EFG001: EFG = 2.82171 *10**21 V / m**2 V20 TOT/SRF= 2.44367 0.10873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41085 0.00000 0.00000 -1.41085 0.00000 0.00000 0.00000 -1.41085 0.00000 0.00000 -1.41085 0.00000 0.00000 0.00000 2.82171 0.00000 0.00000 2.82171 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 = 0.38509E+00 :EFG002: EFG = -3.06866 *10**21 V / m**2 V20 TOT/SRF= -2.65754 0.05555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53433 0.00000 0.00000 1.53433 0.00000 0.00000 0.00000 1.53433 0.00000 0.00000 1.53433 0.00000 0.00000 0.00000 -3.06866 0.00000 0.00000 -3.06866 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 112.414 0.000 0.000 112.414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.114 0.000 0.000 -185.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605361E-03 :DEN : DENSITY INTEGRALS = -5375.602429 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598727 -3.1598727 -3.1598727 -3.1558847 -3.1452381 :EIG00006: -3.1452381 -3.1452381 -3.1415619 -3.1415619 -3.1402090 :EIG00011: -3.1402090 -3.1402090 -0.1814705 0.2046735 0.2046735 :EIG00016: 0.2046735 0.4031109 0.4031109 0.4031109 0.5096671 :EIG00021: 0.5096671 0.5096671 0.5371009 0.5569412 0.5569412 :EIG00026: 0.5734004 0.5734004 0.5734004 0.6173099 0.6173099 :EIG00031: 0.6173099 0.7209925 0.7209925 0.7209925 0.7313023 :EIG00036: 0.7313023 0.7854155 0.7854155 0.7854155 0.9736754 :EIG00041: 0.9736754 0.9736754 1.0151537 1.0151537 1.0598730 :EIG00046: 1.0598730 1.0598730 1.1730107 1.2530595 1.2530595 :EIG00051: 1.2530595 1.3937715 1.3937715 1.3937715 1.4905279 :EIG00056: 1.5382055 1.5427355 1.5427355 1.5427355 1.8747995 :EIG00061: 1.8747995 2.0496305 2.0496305 2.0496305 2.1078548 :EIG00066: 2.1496587 2.1496587 2.2020021 2.2020021 2.2020021 :EIG00071: 2.3174693 2.3174693 2.3174693 2.4748299 2.4748299 :EIG00076: 2.4748299 2.5107946 2.5107946 2.5434778 2.5434778 :EIG00081: 2.5434778 2.7228228 2.7228228 2.7228229 2.7764648 :EIG00086: 2.8885840 2.8885840 2.8885840 2.9033814 2.9311109 :EIG00091: 2.9311109 2.9311109 ******************************************************** :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 0.568695 0.599215 2.00000000 :BAN00027: 27 0.571308 0.624142 2.00000000 :BAN00028: 28 0.572193 0.625112 2.00000000 :BAN00029: 29 0.600486 0.682925 2.00000000 :BAN00030: 30 0.613548 0.683929 2.00000000 :BAN00031: 31 0.617310 0.688643 2.00000000 :BAN00032: 32 0.653387 0.720992 2.00000000 :BAN00033: 33 0.670464 0.720992 2.00000000 :BAN00034: 34 0.671034 0.729865 2.00000000 :BAN00035: 35 0.692008 0.736918 2.00000000 :BAN00036: 36 0.692380 0.739656 2.00000000 :BAN00037: 37 0.746996 0.786173 0.00000000 :BAN00038: 38 0.752124 0.787620 0.00000000 :BAN00039: 39 0.776595 0.882957 0.00000000 :BAN00040: 40 0.777144 0.973675 0.00000000 :BAN00041: 41 0.898772 1.152263 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23966 :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 = 0.81705 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.987660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4454 6.1675 0.0240 2.1534 4.2919 0.0000 1.4229 2.5940 2.1505 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2244 0.4669 0.3717 6.1674 0.6274 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.837117 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.842068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9178 0.1580 0.0137 0.3400 0.5778 0.0000 0.0329 0.0524 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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: 0.7497 0.2191 0.9173 0.4307 0.1576 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.230190 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.369970938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3409815446 sum_i Sigma_oo(i)*n(i)/2= 81.988090184 *n/2= 82.1009156518 :EORB -1.06562636755 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.707 0.000 0.000 -100.707 :1S 001: 1S -513.046963951 Ry :2S 001: 2S -58.979529366 Ry :2PP001: 2P* -50.681050174 Ry :2P 001: 2P -49.763683059 Ry :3S 001: 3S -5.640821818 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.203 0.000 0.000 177.203 :1S 002: 1S -130.049401508 Ry :2S 002: 2S -9.057226827 Ry :2PP002: 2P* -5.858283078 Ry :2P 002: 2P -5.810793743 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254848 0.000000 14883.081075 14889.335923 :RTO002: 2 7.326491 0.000000 1886.294546 1893.621037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6810747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9859382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8381477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6948592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008626 :DIS : CHARGE DISTANCE ( 0.0040334 for atom 1 spin 1) 0.0024480 :BIG check (qbig,qrms,qtot) 0.134D-02 0.206D-02 0.245D-02 ****************************************************** * 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 6.63282 DISTAN 0.0004526 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0005663 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.4399 Expected 0.0115 Next 0.0425 All 1.7585 :INFO : Bounds 0.380D-01 0.200D+00 0.236D+01 0.380D-01 :DIRM : MEMORY 8/8 RESCALE 3.375 RED 1.440 PRED 0.011 NEXT 0.042 :INFO : DMIXM and Projections 0.380D-01 0.425D-01 :DIRP : |BROYD|= 0.567D-03 |PRATT|= 0.254D-03 ANGLE= 108.9 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.177D-02 ANGLE= 107.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6947817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.735869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.707 0.000 0.000 11.707 partial forces :FOR002: 2.ATOM 7.911 0.000 0.000 -7.911 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.759 6.759 6.759 partial forces :FCA002: 2.ATOM -4.567 -4.567 -4.567 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.759039241 6.759039241 6.759039241 partial forces :FGL002: 2.ATOM -4.567417736 -4.567417736 -4.567417736 partial forces ------- FeSi.scf0 -------- --------- :ITE053: 53. 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 = 2.80871 *10**21 V / m**2 V20 TOT/SRF= 2.43241 0.10861 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.40435 0.00000 0.00000 -1.40435 0.00000 0.00000 0.00000 -1.40435 0.00000 0.00000 -1.40435 0.00000 0.00000 0.00000 2.80871 0.00000 0.00000 2.80871 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 = 0.38511E+00 :EFG002: EFG = -3.06799 *10**21 V / m**2 V20 TOT/SRF= -2.65696 0.05562 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53399 0.00000 0.00000 1.53399 0.00000 0.00000 0.00000 1.53399 0.00000 0.00000 1.53399 0.00000 0.00000 0.00000 -3.06799 0.00000 0.00000 -3.06799 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 112.590 0.000 0.000 112.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 184.785 0.000 0.000 -184.785 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3604687E-03 :DEN : DENSITY INTEGRALS = -5375.607612 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14054 0.96536 -0.82481 v5,v5c,v5x 0.14054 0.96536 -0.82481 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1598235 -3.1598235 -3.1598235 -3.1558350 -3.1452374 :EIG00006: -3.1452374 -3.1452374 -3.1415611 -3.1415611 -3.1402078 :EIG00011: -3.1402078 -3.1402078 -0.1814610 0.2046861 0.2046861 :EIG00016: 0.2046861 0.4031115 0.4031115 0.4031115 0.5096885 :EIG00021: 0.5096885 0.5096885 0.5371206 0.5569546 0.5569546 :EIG00026: 0.5733966 0.5733966 0.5733966 0.6173094 0.6173094 :EIG00031: 0.6173094 0.7210032 0.7210032 0.7210032 0.7312971 :EIG00036: 0.7312971 0.7854403 0.7854403 0.7854403 0.9737040 :EIG00041: 0.9737040 0.9737040 1.0151698 1.0151698 1.0598769 :EIG00046: 1.0598769 1.0598769 1.1730165 1.2530575 1.2530575 :EIG00051: 1.2530575 1.3937798 1.3937798 1.3937798 1.4905451 :EIG00056: 1.5382084 1.5427483 1.5427483 1.5427483 1.8748052 :EIG00061: 1.8748052 2.0496456 2.0496456 2.0496456 2.1078725 :EIG00066: 2.1496708 2.1496708 2.2020178 2.2020178 2.2020178 :EIG00071: 2.3174733 2.3174733 2.3174733 2.4748305 2.4748305 :EIG00076: 2.4748305 2.5108060 2.5108060 2.5434781 2.5434781 :EIG00081: 2.5434781 2.7228267 2.7228267 2.7228267 2.7764635 :EIG00086: 2.8885899 2.8885899 2.8885899 2.9033940 2.9311255 :EIG00091: 2.9311255 2.9311255 ******************************************************** :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 0.568701 0.599215 2.00000000 :BAN00027: 27 0.571314 0.624154 2.00000000 :BAN00028: 28 0.572198 0.625126 2.00000000 :BAN00029: 29 0.600491 0.682921 2.00000000 :BAN00030: 30 0.613555 0.683923 2.00000000 :BAN00031: 31 0.617309 0.688648 2.00000000 :BAN00032: 32 0.653403 0.721003 2.00000000 :BAN00033: 33 0.670474 0.721003 2.00000000 :BAN00034: 34 0.671045 0.729860 2.00000000 :BAN00035: 35 0.692030 0.736924 2.00000000 :BAN00036: 36 0.692393 0.739671 2.00000000 :BAN00037: 37 0.747014 0.786190 0.00000000 :BAN00038: 38 0.752141 0.787637 0.00000000 :BAN00039: 39 0.776607 0.882974 0.00000000 :BAN00040: 40 0.777156 0.973704 0.00000000 :BAN00041: 41 0.898786 1.152280 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23967 :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 = 0.81706 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.987646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4454 6.1674 0.0240 2.1534 4.2919 0.0000 1.4229 2.5942 2.1504 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2244 0.4669 0.3717 6.1674 0.6274 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.846150 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.842050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9178 0.1580 0.0137 0.3400 0.5778 0.0000 0.0329 0.0524 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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: 0.7497 0.2191 0.9173 0.4307 0.1576 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.230654 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.369169536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3409815446 sum_i Sigma_oo(i)*n(i)/2= 81.988090184 *n/2= 82.1009156518 :EORB -1.06562636755 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.712 0.000 0.000 -100.712 :1S 001: 1S -513.046926610 Ry :2S 001: 2S -58.979483871 Ry :2PP001: 2P* -50.681004929 Ry :2P 001: 2P -49.763637803 Ry :3S 001: 3S -5.640802569 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 176.947 0.000 0.000 176.947 :1S 002: 1S -130.049315581 Ry :2S 002: 2S -9.057172613 Ry :2PP002: 2P* -5.858226602 Ry :2P 002: 2P -5.810737384 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254983 0.000000 14883.080576 14889.335559 :RTO002: 2 7.326364 0.000000 1886.294275 1893.620639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6812001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9859248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8381296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6947811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041653 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008166 :DIS : CHARGE DISTANCE ( 0.0041653 for atom 1 spin 1) 0.0024909 :BIG check (qbig,qrms,qtot) 0.139D-02 0.212D-02 0.249D-02 ****************************************************** * 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 6.63289 DISTAN 0.0004813 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0005808 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0447 Expected 0.0425 Next 0.0056 All 1.0265 :INFO : Bounds 0.370D-01 0.200D+00 0.178D+02 0.370D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 1.045 PRED 0.042 NEXT 0.006 :INFO : DMIXM and Projections 0.370D-01 0.561D-02 :DIRP : |BROYD|= 0.795D-03 |PRATT|= 0.275D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.177D-02 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6949086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373290 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.735873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.878 0.000 0.000 11.878 partial forces :FOR002: 2.ATOM 7.838 0.000 0.000 -7.838 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.858 6.858 6.858 partial forces :FCA002: 2.ATOM -4.525 -4.525 -4.525 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.857766131 6.857766131 6.857766131 partial forces :FGL002: 2.ATOM -4.525271168 -4.525271168 -4.525271168 partial forces ------- FeSi.scf0 -------- --------- :ITE054: 54. 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 = 0.64188E+00 :EFG001: EFG = 2.82807 *10**21 V / m**2 V20 TOT/SRF= 2.44918 0.10877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.41403 0.00000 0.00000 -1.41403 0.00000 0.00000 0.00000 -1.41403 0.00000 0.00000 -1.41403 0.00000 0.00000 0.00000 2.82807 0.00000 0.00000 2.82807 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 = 0.38509E+00 :EFG002: EFG = -3.06889 *10**21 V / m**2 V20 TOT/SRF= -2.65774 0.05552 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53445 0.00000 0.00000 1.53445 0.00000 0.00000 0.00000 1.53445 0.00000 0.00000 1.53445 0.00000 0.00000 0.00000 -3.06889 0.00000 0.00000 -3.06889 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 112.401 0.000 0.000 112.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.268 0.000 0.000 -185.268 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3605626E-03 :DEN : DENSITY INTEGRALS = -5375.600002 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14055 0.96537 -0.82482 v5,v5c,v5x 0.14055 0.96537 -0.82482 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1600 E(BOTTOM)= -3.221 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1599005 -3.1599005 -3.1599005 -3.1559128 -3.1452431 :EIG00006: -3.1452431 -3.1452431 -3.1415670 -3.1415670 -3.1402143 :EIG00011: -3.1402143 -3.1402143 -0.1814734 0.2046693 0.2046693 :EIG00016: 0.2046693 0.4031101 0.4031101 0.4031101 0.5096564 :EIG00021: 0.5096564 0.5096564 0.5370890 0.5569329 0.5569329 :EIG00026: 0.5733982 0.5733982 0.5733982 0.6173079 0.6173079 :EIG00031: 0.6173079 0.7209844 0.7209844 0.7209844 0.7313010 :EIG00036: 0.7313010 0.7854003 0.7854003 0.7854003 0.9736620 :EIG00041: 0.9736620 0.9736620 1.0151451 1.0151451 1.0598704 :EIG00046: 1.0598704 1.0598704 1.1730075 1.2530594 1.2530594 :EIG00051: 1.2530594 1.3937690 1.3937690 1.3937690 1.4905209 :EIG00056: 1.5382046 1.5427307 1.5427307 1.5427307 1.8747978 :EIG00061: 1.8747978 2.0496250 2.0496250 2.0496250 2.1078477 :EIG00066: 2.1496547 2.1496547 2.2019970 2.2019970 2.2019970 :EIG00071: 2.3174681 2.3174682 2.3174682 2.4748298 2.4748298 :EIG00076: 2.4748298 2.5107911 2.5107911 2.5434777 2.5434777 :EIG00081: 2.5434777 2.7228213 2.7228213 2.7228213 2.7764657 :EIG00086: 2.8885806 2.8885806 2.8885806 2.9033761 2.9311052 :EIG00091: 2.9311052 2.9311052 ******************************************************** :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 0.568689 0.599212 2.00000000 :BAN00027: 27 0.571303 0.624133 2.00000000 :BAN00028: 28 0.572187 0.625103 2.00000000 :BAN00029: 29 0.600481 0.682924 2.00000000 :BAN00030: 30 0.613543 0.683929 2.00000000 :BAN00031: 31 0.617308 0.688638 2.00000000 :BAN00032: 32 0.653377 0.720984 2.00000000 :BAN00033: 33 0.670456 0.720984 2.00000000 :BAN00034: 34 0.671026 0.729863 2.00000000 :BAN00035: 35 0.691995 0.736912 2.00000000 :BAN00036: 36 0.692371 0.739645 2.00000000 :BAN00037: 37 0.746984 0.786162 0.00000000 :BAN00038: 38 0.752111 0.787609 0.00000000 :BAN00039: 39 0.776585 0.882947 0.00000000 :BAN00040: 40 0.777134 0.973662 0.00000000 :BAN00041: 41 0.898764 1.152257 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23965 :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 = 0.81704 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.987695 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4453 6.1675 0.0240 2.1534 4.2919 0.0000 1.4229 2.5940 2.1506 0.0000 0.0000 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 -3.1479 0.0001 -3.1460 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3470 0.2244 0.4669 0.3717 6.1674 0.6274 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.832714 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.842060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9178 0.1580 0.0137 0.3400 0.5778 0.0000 0.0329 0.0524 0.0727 0.0000 0.0000 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 -3.1516 0.0005 -3.1507 0.0004 -3.1497 0.0002 -3.1490 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: 0.7497 0.2191 0.9173 0.4307 0.1576 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.230023 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.370539161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3409815446 sum_i Sigma_oo(i)*n(i)/2= 81.988090184 *n/2= 82.1009156518 :EORB -1.06562636755 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 100.747 0.000 0.000 -100.747 :1S 001: 1S -513.046985404 Ry :2S 001: 2S -58.979555090 Ry :2PP001: 2P* -50.681075651 Ry :2P 001: 2P -49.763708553 Ry :3S 001: 3S -5.640835656 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.329 0.000 0.000 177.329 :1S 002: 1S -130.049427322 Ry :2S 002: 2S -9.057243894 Ry :2PP002: 2P* -5.858300751 Ry :2P 002: 2P -5.810811383 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.254790 0.000000 14883.081306 14889.336097 :RTO002: 2 7.326505 0.000000 1886.294622 1893.621127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6809619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9859736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8381405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6949081 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8373290 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008676 :DIS : CHARGE DISTANCE ( 0.0039451 for atom 1 spin 1) 0.0024064 :BIG check (qbig,qrms,qtot) 0.132D-02 0.202D-02 0.241D-02 ****************************************************** * 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 6.63295 DISTAN 0.0004355 :CHARG: CLM CHARGE TOTAL 0.97758 DISTAN 0.0005531 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9289 Expected 0.0056 Next 0.0523 All 0.9511 :INFO : Bounds 0.389D-01 0.200D+00 0.191D+01 0.389D-01 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 0.929 PRED 0.006 NEXT 0.052 :INFO : DMIXM and Projections 0.389D-01 0.523D-01 :DIRP : |BROYD|= 0.558D-02 |PRATT|= 0.279D-03 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.171D-01 |PRATT|= 0.178D-02 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6957629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.735877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.654 0.000 0.000 11.654 partial forces :FOR002: 2.ATOM 7.939 0.000 0.000 -7.939 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.728 6.728 6.728 partial forces :FCA002: 2.ATOM -4.584 -4.584 -4.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.728439678 6.728439678 6.728439678 partial forces :FGL002: 2.ATOM -4.583583542 -4.583583542 -4.583583542 partial forces ------- FeSi.scf0 -------- --------- :ITE055: 55. 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 = 0.64203E+00 :EFG001: EFG = 2.93026 *10**21 V / m**2 V20 TOT/SRF= 2.53768 0.10932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.46513 0.00000 0.00000 -1.46513 0.00000 0.00000 0.00000 -1.46513 0.00000 0.00000 -1.46513 0.00000 0.00000 0.00000 2.93026 0.00000 0.00000 2.93026 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 = 0.38500E+00 :EFG002: EFG = -3.07061 *10**21 V / m**2 V20 TOT/SRF= -2.65922 0.05509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53530 0.00000 0.00000 1.53530 0.00000 0.00000 0.00000 1.53530 0.00000 0.00000 1.53530 0.00000 0.00000 0.00000 -3.07061 0.00000 0.00000 -3.07061 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 113.891 0.000 0.000 113.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 187.103 0.000 0.000 -187.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613390E-03 :DEN : DENSITY INTEGRALS = -5375.555492 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96540 -0.82483 v5,v5c,v5x 0.14058 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603678 -3.1603678 -3.1603678 -3.1563846 -3.1453329 :EIG00006: -3.1453329 -3.1453329 -3.1416574 -3.1416574 -3.1403080 :EIG00011: -3.1403080 -3.1403080 -0.1815243 0.2045941 0.2045941 :EIG00016: 0.2045941 0.4030914 0.4030914 0.4030914 0.5094872 :EIG00021: 0.5094872 0.5094872 0.5368955 0.5567930 0.5567930 :EIG00026: 0.5733578 0.5733578 0.5733578 0.6172763 0.6172763 :EIG00031: 0.6172763 0.7208471 0.7208471 0.7208471 0.7312774 :EIG00036: 0.7312774 0.7851462 0.7851462 0.7851462 0.9734352 :EIG00041: 0.9734352 0.9734352 1.0149936 1.0149936 1.0598203 :EIG00046: 1.0598203 1.0598203 1.1729465 1.2530503 1.2530503 :EIG00051: 1.2530503 1.3937212 1.3937212 1.3937212 1.4904011 :EIG00056: 1.5381905 1.5426416 1.5426416 1.5426416 1.8747651 :EIG00061: 1.8747651 2.0495283 2.0495283 2.0495283 2.1077432 :EIG00066: 2.1495802 2.1495802 2.2019076 2.2019076 2.2019076 :EIG00071: 2.3174421 2.3174421 2.3174421 2.4748235 2.4748235 :EIG00076: 2.4748235 2.5107218 2.5107218 2.5434689 2.5434689 :EIG00081: 2.5434689 2.7227863 2.7227863 2.7227863 2.7764699 :EIG00086: 2.8885239 2.8885239 2.8885239 2.9032920 2.9310116 :EIG00091: 2.9310116 2.9310116 ******************************************************** :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 0.568599 0.599167 2.00000000 :BAN00027: 27 0.571218 0.623982 2.00000000 :BAN00028: 28 0.572098 0.624945 2.00000000 :BAN00029: 29 0.600401 0.682893 2.00000000 :BAN00030: 30 0.613466 0.683914 2.00000000 :BAN00031: 31 0.617276 0.688536 2.00000000 :BAN00032: 32 0.653202 0.720847 2.00000000 :BAN00033: 33 0.670320 0.720847 2.00000000 :BAN00034: 34 0.670892 0.729837 2.00000000 :BAN00035: 35 0.691775 0.736807 2.00000000 :BAN00036: 36 0.692220 0.739463 2.00000000 :BAN00037: 37 0.746771 0.785971 0.00000000 :BAN00038: 38 0.751904 0.787416 0.00000000 :BAN00039: 39 0.776416 0.882773 0.00000000 :BAN00040: 40 0.776964 0.973435 0.00000000 :BAN00041: 41 0.898615 1.152149 0.00000000 Energy to separate low and high energystates: -0.23152 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23946 :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 = 0.81685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.988263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1682 0.0240 2.1534 4.2918 0.0000 1.4233 2.5930 2.1519 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2243 0.4668 0.3716 6.1682 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.757273 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9177 0.1579 0.0137 0.3399 0.5778 0.0000 0.0328 0.0524 0.0727 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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 0.2190 0.9172 0.4306 0.1575 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.227181 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380178404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3409815446 sum_i Sigma_oo(i)*n(i)/2= 81.988090184 *n/2= 82.1009156518 :EORB -1.06562636755 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.784 0.000 0.000 -102.784 :1S 001: 1S -513.047464900 Ry :2S 001: 2S -58.980062514 Ry :2PP001: 2P* -50.681584684 Ry :2P 001: 2P -49.764217346 Ry :3S 001: 3S -5.641074464 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.778 0.000 0.000 178.778 :1S 002: 1S -130.049821399 Ry :2S 002: 2S -9.057545947 Ry :2PP002: 2P* -5.858608626 Ry :2P 002: 2P -5.811118856 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253660 0.000000 14883.086557 14889.340217 :RTO002: 2 7.326880 0.000000 1886.295509 1893.622390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6790752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9865417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8380450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6957629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010776 :DIS : CHARGE DISTANCE ( 0.0025237 for atom 1 spin 1) 0.0018006 :BIG check (qbig,qrms,qtot) 0.841D-03 0.137D-02 0.180D-02 ****************************************************** * 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 6.63674 DISTAN 0.0002805 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0003394 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.6291 Expected 0.0523 Next 0.0792 All 0.6145 :INFO : Bounds 0.634D-01 0.200D+00 0.126D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.629 PRED 0.052 NEXT 0.079 :INFO : DMIXM and Projections 0.634D-01 0.792D-01 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.302D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.178D-02 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.735976 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.107 0.000 0.000 11.107 partial forces :FOR002: 2.ATOM 8.325 0.000 0.000 -8.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.413 6.413 6.413 partial forces :FCA002: 2.ATOM -4.806 -4.806 -4.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.412629098 6.412629098 6.412629098 partial forces :FGL002: 2.ATOM -4.806440735 -4.806440735 -4.806440735 partial forces ------- FeSi.scf0 -------- --------- :ITE056: 56. 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 = 0.64203E+00 :EFG001: EFG = 2.93076 *10**21 V / m**2 V20 TOT/SRF= 2.53811 0.10930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.46538 0.00000 0.00000 -1.46538 0.00000 0.00000 0.00000 -1.46538 0.00000 0.00000 -1.46538 0.00000 0.00000 0.00000 2.93076 0.00000 0.00000 2.93076 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 = 0.38499E+00 :EFG002: EFG = -3.07047 *10**21 V / m**2 V20 TOT/SRF= -2.65910 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53523 0.00000 0.00000 1.53523 0.00000 0.00000 0.00000 1.53523 0.00000 0.00000 1.53523 0.00000 0.00000 0.00000 -3.07047 0.00000 0.00000 -3.07047 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 114.188 0.000 0.000 114.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.950 0.000 0.000 -186.950 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3613779E-03 :DEN : DENSITY INTEGRALS = -5375.549318 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96540 -0.82483 v5,v5c,v5x 0.14058 0.96540 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603823 -3.1603823 -3.1603823 -3.1563993 -3.1453473 :EIG00006: -3.1453473 -3.1453473 -3.1416719 -3.1416719 -3.1403224 :EIG00011: -3.1403224 -3.1403224 -0.1815264 0.2045901 0.2045901 :EIG00016: 0.2045901 0.4030891 0.4030891 0.4030891 0.5094840 :EIG00021: 0.5094840 0.5094840 0.5368911 0.5567886 0.5567886 :EIG00026: 0.5733529 0.5733529 0.5733529 0.6172727 0.6172727 :EIG00031: 0.6172727 0.7208388 0.7208388 0.7208388 0.7312683 :EIG00036: 0.7312683 0.7851370 0.7851370 0.7851370 0.9734261 :EIG00041: 0.9734261 0.9734261 1.0149848 1.0149848 1.0598120 :EIG00046: 1.0598120 1.0598120 1.1729414 1.2530478 1.2530478 :EIG00051: 1.2530478 1.3937185 1.3937185 1.3937185 1.4903954 :EIG00056: 1.5381899 1.5426352 1.5426352 1.5426352 1.8747628 :EIG00061: 1.8747628 2.0495229 2.0495229 2.0495229 2.1077434 :EIG00066: 2.1495769 2.1495769 2.2019025 2.2019025 2.2019025 :EIG00071: 2.3174385 2.3174385 2.3174385 2.4748219 2.4748219 :EIG00076: 2.4748219 2.5107175 2.5107175 2.5434665 2.5434665 :EIG00081: 2.5434665 2.7227826 2.7227826 2.7227826 2.7764669 :EIG00086: 2.8885221 2.8885221 2.8885221 2.9032910 2.9310086 :EIG00091: 2.9310086 2.9310086 ******************************************************** :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 0.568594 0.599163 2.00000000 :BAN00027: 27 0.571213 0.623976 2.00000000 :BAN00028: 28 0.572093 0.624939 2.00000000 :BAN00029: 29 0.600396 0.682885 2.00000000 :BAN00030: 30 0.613463 0.683906 2.00000000 :BAN00031: 31 0.617273 0.688529 2.00000000 :BAN00032: 32 0.653196 0.720839 2.00000000 :BAN00033: 33 0.670313 0.720839 2.00000000 :BAN00034: 34 0.670885 0.729828 2.00000000 :BAN00035: 35 0.691768 0.736799 2.00000000 :BAN00036: 36 0.692213 0.739454 2.00000000 :BAN00037: 37 0.746762 0.785963 0.00000000 :BAN00038: 38 0.751895 0.787407 0.00000000 :BAN00039: 39 0.776407 0.882765 0.00000000 :BAN00040: 40 0.776955 0.973426 0.00000000 :BAN00041: 41 0.898605 1.152144 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23945 :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 = 0.81684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.988290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1683 0.0240 2.1534 4.2918 0.0000 1.4233 2.5930 2.1519 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2243 0.4668 0.3716 6.1682 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.756952 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9177 0.1579 0.0137 0.3399 0.5778 0.0000 0.0328 0.0524 0.0727 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 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 0.2190 0.9172 0.4306 0.1575 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.227171 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380756253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3409815446 sum_i Sigma_oo(i)*n(i)/2= 81.988090184 *n/2= 82.1009156518 :EORB -1.06562636755 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.999 0.000 0.000 -102.999 :1S 001: 1S -513.047654204 Ry :2S 001: 2S -58.980174182 Ry :2PP001: 2P* -50.681706889 Ry :2P 001: 2P -49.764338603 Ry :3S 001: 3S -5.641090565 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.642 0.000 0.000 178.642 :1S 002: 1S -130.049816108 Ry :2S 002: 2S -9.057552667 Ry :2PP002: 2P* -5.858614454 Ry :2P 002: 2P -5.811124719 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253540 0.000000 14883.088640 14889.342179 :RTO002: 2 7.326917 0.000000 1886.295432 1893.622348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6789725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9865688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8380436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010900 :DIS : CHARGE DISTANCE ( 0.0024922 for atom 1 spin 1) 0.0017911 :BIG check (qbig,qrms,qtot) 0.831D-03 0.136D-02 0.179D-02 ****************************************************** * 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 6.63680 DISTAN 0.0002855 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0003277 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9919 Expected 0.0792 Next 0.0682 All 0.9669 :INFO : Bounds 0.655D-01 0.200D+00 0.147D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.992 PRED 0.079 NEXT 0.068 :INFO : DMIXM and Projections 0.655D-01 0.682D-01 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.329D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.675D-03 |PRATT|= 0.178D-02 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.735986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.189 0.000 0.000 11.189 partial forces :FOR002: 2.ATOM 8.308 0.000 0.000 -8.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.460 6.460 6.460 partial forces :FCA002: 2.ATOM -4.797 -4.797 -4.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.459971817 6.459971817 6.459971817 partial forces :FGL002: 2.ATOM -4.796625780 -4.796625780 -4.796625780 partial forces ------- FeSi.scf0 -------- --------- :ITE057: 57. 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 = 0.64203E+00 :EFG001: EFG = 2.92799 *10**21 V / m**2 V20 TOT/SRF= 2.53572 0.10927 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.46400 0.00000 0.00000 -1.46400 0.00000 0.00000 0.00000 -1.46400 0.00000 0.00000 -1.46400 0.00000 0.00000 0.00000 2.92799 0.00000 0.00000 2.92799 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 = 0.38499E+00 :EFG002: EFG = -3.07014 *10**21 V / m**2 V20 TOT/SRF= -2.65882 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53507 0.00000 0.00000 1.53507 0.00000 0.00000 0.00000 1.53507 0.00000 0.00000 1.53507 0.00000 0.00000 0.00000 -3.07014 0.00000 0.00000 -3.07014 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 114.419 0.000 0.000 114.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.764 0.000 0.000 -186.764 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614337E-03 :DEN : DENSITY INTEGRALS = -5375.547692 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603781 -3.1603781 -3.1603781 -3.1563950 -3.1453503 :EIG00006: -3.1453503 -3.1453503 -3.1416749 -3.1416749 -3.1403254 :EIG00011: -3.1403254 -3.1403254 -0.1815272 0.2045886 0.2045886 :EIG00016: 0.2045886 0.4030881 0.4030881 0.4030881 0.5094867 :EIG00021: 0.5094867 0.5094867 0.5368941 0.5567897 0.5567897 :EIG00026: 0.5733525 0.5733525 0.5733525 0.6172725 0.6172725 :EIG00031: 0.6172725 0.7208385 0.7208385 0.7208385 0.7312658 :EIG00036: 0.7312658 0.7851388 0.7851388 0.7851388 0.9734261 :EIG00041: 0.9734261 0.9734261 1.0149836 1.0149836 1.0598091 :EIG00046: 1.0598091 1.0598091 1.1729400 1.2530464 1.2530464 :EIG00051: 1.2530464 1.3937171 1.3937171 1.3937171 1.4903945 :EIG00056: 1.5381896 1.5426330 1.5426330 1.5426330 1.8747613 :EIG00061: 1.8747613 2.0495213 2.0495213 2.0495213 2.1077458 :EIG00066: 2.1495754 2.1495754 2.2019007 2.2019007 2.2019007 :EIG00071: 2.3174364 2.3174364 2.3174364 2.4748207 2.4748207 :EIG00076: 2.4748207 2.5107153 2.5107153 2.5434647 2.5434647 :EIG00081: 2.5434647 2.7227805 2.7227805 2.7227805 2.7764645 :EIG00086: 2.8885227 2.8885227 2.8885227 2.9032922 2.9310086 :EIG00091: 2.9310086 2.9310086 ******************************************************** :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 0.568594 0.599163 2.00000000 :BAN00027: 27 0.571213 0.623977 2.00000000 :BAN00028: 28 0.572093 0.624940 2.00000000 :BAN00029: 29 0.600396 0.682883 2.00000000 :BAN00030: 30 0.613463 0.683904 2.00000000 :BAN00031: 31 0.617273 0.688529 2.00000000 :BAN00032: 32 0.653197 0.720839 2.00000000 :BAN00033: 33 0.670314 0.720839 2.00000000 :BAN00034: 34 0.670886 0.729826 2.00000000 :BAN00035: 35 0.691770 0.736798 2.00000000 :BAN00036: 36 0.692213 0.739455 2.00000000 :BAN00037: 37 0.746763 0.785963 0.00000000 :BAN00038: 38 0.751896 0.787408 0.00000000 :BAN00039: 39 0.776407 0.882765 0.00000000 :BAN00040: 40 0.776955 0.973426 0.00000000 :BAN00041: 41 0.898604 1.152142 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23945 :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 = 0.81685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.988278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1683 0.0240 2.1534 4.2918 0.0000 1.4233 2.5930 2.1519 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2243 0.4668 0.3716 6.1682 0.6273 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.758175 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9177 0.1579 0.0137 0.3399 0.5778 0.0000 0.0328 0.0524 0.0727 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 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 0.2190 0.9172 0.4306 0.1575 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.227182 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.380770548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3409815446 sum_i Sigma_oo(i)*n(i)/2= 81.988090184 *n/2= 82.1009156518 :EORB -1.06562636755 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.180 0.000 0.000 -103.180 :1S 001: 1S -513.047711262 Ry :2S 001: 2S -58.980205697 Ry :2PP001: 2P* -50.681741852 Ry :2P 001: 2P -49.764373255 Ry :3S 001: 3S -5.641091587 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.478 0.000 0.000 178.478 :1S 002: 1S -130.049811703 Ry :2S 002: 2S -9.057556046 Ry :2PP002: 2P* -5.858617239 Ry :2P 002: 2P -5.811127527 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253501 0.000000 14883.089293 14889.342794 :RTO002: 2 7.326956 0.000000 1886.295380 1893.622336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6789829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9865570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8380528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011091 :DIS : CHARGE DISTANCE ( 0.0025110 for atom 1 spin 1) 0.0018101 :BIG check (qbig,qrms,qtot) 0.837D-03 0.137D-02 0.181D-02 ****************************************************** * 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 6.63682 DISTAN 0.0002868 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0003275 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0021 Expected 0.0682 Next 0.0220 All 0.9998 :INFO : Bounds 0.655D-01 0.200D+00 0.455D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 1.002 PRED 0.068 NEXT 0.022 :INFO : DMIXM and Projections 0.655D-01 0.220D-01 :DIRP : |BROYD|= 0.736D-03 |PRATT|= 0.343D-03 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.178D-02 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.735985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.239 0.000 0.000 11.239 partial forces :FOR002: 2.ATOM 8.286 0.000 0.000 -8.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.489 6.489 6.489 partial forces :FCA002: 2.ATOM -4.784 -4.784 -4.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.488839329 6.488839329 6.488839329 partial forces :FGL002: 2.ATOM -4.783924075 -4.783924075 -4.783924075 partial forces ------- FeSi.scf0 -------- --------- :ITE058: 58. 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 = 0.64204E+00 :EFG001: EFG = 2.91587 *10**21 V / m**2 V20 TOT/SRF= 2.52521 0.10918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45793 0.00000 0.00000 -1.45793 0.00000 0.00000 0.00000 -1.45793 0.00000 0.00000 -1.45793 0.00000 0.00000 0.00000 2.91587 0.00000 0.00000 2.91587 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 = 0.38498E+00 :EFG002: EFG = -3.06863 *10**21 V / m**2 V20 TOT/SRF= -2.65751 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53431 0.00000 0.00000 1.53431 0.00000 0.00000 0.00000 1.53431 0.00000 0.00000 1.53431 0.00000 0.00000 0.00000 -3.06863 0.00000 0.00000 -3.06863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.130 0.000 0.000 115.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.156 0.000 0.000 -186.156 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616823E-03 :DEN : DENSITY INTEGRALS = -5375.549562 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603433 -3.1603433 -3.1603433 -3.1563600 -3.1453410 :EIG00006: -3.1453410 -3.1453410 -3.1416656 -3.1416656 -3.1403159 :EIG00011: -3.1403159 -3.1403159 -0.1815291 0.2045860 0.2045860 :EIG00016: 0.2045860 0.4030868 0.4030868 0.4030868 0.5095016 :EIG00021: 0.5095016 0.5095016 0.5369121 0.5567999 0.5567999 :EIG00026: 0.5733591 0.5733591 0.5733591 0.6172780 0.6172780 :EIG00031: 0.6172780 0.7208491 0.7208491 0.7208491 0.7312701 :EIG00036: 0.7312701 0.7851580 0.7851580 0.7851580 0.9734366 :EIG00041: 0.9734366 0.9734366 1.0149895 1.0149895 1.0598086 :EIG00046: 1.0598086 1.0598086 1.1729403 1.2530439 1.2530439 :EIG00051: 1.2530439 1.3937132 1.3937132 1.3937132 1.4903969 :EIG00056: 1.5381893 1.5426313 1.5426313 1.5426313 1.8747570 :EIG00061: 1.8747570 2.0495204 2.0495204 2.0495204 2.1077548 :EIG00066: 2.1495718 2.1495718 2.2018984 2.2018984 2.2018984 :EIG00071: 2.3174315 2.3174315 2.3174315 2.4748171 2.4748171 :EIG00076: 2.4748171 2.5107099 2.5107099 2.5434597 2.5434597 :EIG00081: 2.5434597 2.7227755 2.7227755 2.7227755 2.7764581 :EIG00086: 2.8885274 2.8885274 2.8885274 2.9032978 2.9310117 :EIG00091: 2.9310117 2.9310117 ******************************************************** :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 0.568603 0.599169 2.00000000 :BAN00027: 27 0.571222 0.623991 2.00000000 :BAN00028: 28 0.572103 0.624954 2.00000000 :BAN00029: 29 0.600403 0.682887 2.00000000 :BAN00030: 30 0.613470 0.683907 2.00000000 :BAN00031: 31 0.617278 0.688539 2.00000000 :BAN00032: 32 0.653213 0.720849 2.00000000 :BAN00033: 33 0.670326 0.720849 2.00000000 :BAN00034: 34 0.670898 0.729830 2.00000000 :BAN00035: 35 0.691790 0.736808 2.00000000 :BAN00036: 36 0.692228 0.739470 2.00000000 :BAN00037: 37 0.746780 0.785977 0.00000000 :BAN00038: 38 0.751912 0.787422 0.00000000 :BAN00039: 39 0.776421 0.882777 0.00000000 :BAN00040: 40 0.776969 0.973437 0.00000000 :BAN00041: 41 0.898612 1.152141 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23947 :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 = 0.81742 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.985558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4455 6.1651 0.0240 2.1535 4.2920 0.0000 1.4228 2.5919 2.1504 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3471 0.2244 0.4671 0.3716 6.1650 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.763520 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.843169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9185 0.1581 0.0137 0.3402 0.5783 0.0000 0.0329 0.0524 0.0728 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7500 0.2191 0.9180 0.4306 0.1577 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.225096 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378941710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3492234424 sum_i Sigma_oo(i)*n(i)/2= 82.01374458 *n/2= 82.1266044196 :EORB -1.07317872665 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.793 0.000 0.000 -103.793 :1S 001: 1S -513.047668405 Ry :2S 001: 2S -58.980175444 Ry :2PP001: 2P* -50.681709916 Ry :2P 001: 2P -49.764341467 Ry :3S 001: 3S -5.641073251 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.936 0.000 0.000 177.936 :1S 002: 1S -130.049807734 Ry :2S 002: 2S -9.057568965 Ry :2PP002: 2P* -5.858628785 Ry :2P 002: 2P -5.811139121 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.255992 0.000000 14883.088955 14889.344947 :RTO002: 2 7.329746 0.000000 1886.295268 1893.625014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6850742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9838373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8392497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023148 :DIS : CHARGE DISTANCE ( 0.0051024 for atom 1 spin 1) 0.0037086 :BIG check (qbig,qrms,qtot) 0.170D-02 0.280D-02 0.371D-02 ****************************************************** * 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 6.63699 DISTAN 0.0005665 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0006690 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 2.0092 Expected 0.0220 Next 0.0191 All 2.0399 :INFO : Bounds 0.328D-01 0.200D+00 0.525D+01 0.328D-01 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 2.009 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.328D-01 0.191D-01 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.352D-03 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.694D-03 |PRATT|= 0.182D-02 ANGLE= 87.4 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.742432 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.337 0.000 0.000 11.337 partial forces :FOR002: 2.ATOM 8.220 0.000 0.000 -8.220 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.545 6.545 6.545 partial forces :FCA002: 2.ATOM -4.746 -4.746 -4.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.545419653 6.545419653 6.545419653 partial forces :FGL002: 2.ATOM -4.745818959 -4.745818959 -4.745818959 partial forces ------- FeSi.scf0 -------- --------- :ITE059: 59. 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 = 0.64203E+00 :EFG001: EFG = 2.92174 *10**21 V / m**2 V20 TOT/SRF= 2.53030 0.10923 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.46087 0.00000 0.00000 -1.46087 0.00000 0.00000 0.00000 -1.46087 0.00000 0.00000 -1.46087 0.00000 0.00000 0.00000 2.92174 0.00000 0.00000 2.92174 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 = 0.38498E+00 :EFG002: EFG = -3.06935 *10**21 V / m**2 V20 TOT/SRF= -2.65814 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53468 0.00000 0.00000 1.53468 0.00000 0.00000 0.00000 1.53468 0.00000 0.00000 1.53468 0.00000 0.00000 0.00000 -3.06935 0.00000 0.00000 -3.06935 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 114.772 0.000 0.000 114.772 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.462 0.000 0.000 -186.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615629E-03 :DEN : DENSITY INTEGRALS = -5375.548877 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96542 -0.82483 v5,v5c,v5x 0.14059 0.96542 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603582 -3.1603582 -3.1603582 -3.1563750 -3.1453432 :EIG00006: -3.1453432 -3.1453432 -3.1416677 -3.1416677 -3.1403181 :EIG00011: -3.1403181 -3.1403181 -0.1815284 0.2045871 0.2045871 :EIG00016: 0.2045871 0.4030878 0.4030878 0.4030878 0.5094950 :EIG00021: 0.5094950 0.5094950 0.5369045 0.5567958 0.5567958 :EIG00026: 0.5733574 0.5733574 0.5733574 0.6172764 0.6172764 :EIG00031: 0.6172764 0.7208456 0.7208456 0.7208456 0.7312700 :EIG00036: 0.7312700 0.7851503 0.7851503 0.7851503 0.9734320 :EIG00041: 0.9734320 0.9734320 1.0149874 1.0149874 1.0598097 :EIG00046: 1.0598097 1.0598097 1.1729405 1.2530457 1.2530457 :EIG00051: 1.2530457 1.3937149 1.3937149 1.3937149 1.4903958 :EIG00056: 1.5381895 1.5426322 1.5426322 1.5426322 1.8747590 :EIG00061: 1.8747590 2.0495207 2.0495207 2.0495207 2.1077503 :EIG00066: 2.1495733 2.1495733 2.2018992 2.2018992 2.2018992 :EIG00071: 2.3174339 2.3174339 2.3174339 2.4748189 2.4748189 :EIG00076: 2.4748189 2.5107122 2.5107122 2.5434622 2.5434622 :EIG00081: 2.5434622 2.7227781 2.7227781 2.7227781 2.7764612 :EIG00086: 2.8885254 2.8885254 2.8885254 2.9032951 2.9310101 :EIG00091: 2.9310101 2.9310101 ******************************************************** :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 0.568600 0.599167 2.00000000 :BAN00027: 27 0.571219 0.623986 2.00000000 :BAN00028: 28 0.572099 0.624949 2.00000000 :BAN00029: 29 0.600401 0.682887 2.00000000 :BAN00030: 30 0.613468 0.683907 2.00000000 :BAN00031: 31 0.617276 0.688536 2.00000000 :BAN00032: 32 0.653207 0.720846 2.00000000 :BAN00033: 33 0.670321 0.720846 2.00000000 :BAN00034: 34 0.670894 0.729830 2.00000000 :BAN00035: 35 0.691782 0.736805 2.00000000 :BAN00036: 36 0.692222 0.739464 2.00000000 :BAN00037: 37 0.746774 0.785972 0.00000000 :BAN00038: 38 0.751906 0.787416 0.00000000 :BAN00039: 39 0.776416 0.882772 0.00000000 :BAN00040: 40 0.776964 0.973432 0.00000000 :BAN00041: 41 0.898610 1.152141 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23946 :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 = 0.81742 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.985595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4455 6.1651 0.0240 2.1535 4.2920 0.0000 1.4228 2.5919 2.1504 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3471 0.2244 0.4671 0.3716 6.1651 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.761327 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.843150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9185 0.1581 0.0137 0.3402 0.5783 0.0000 0.0329 0.0524 0.0728 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1500 0.0002 -3.1493 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: 0.7500 0.2191 0.9180 0.4306 0.1577 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.225090 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379207696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3492234424 sum_i Sigma_oo(i)*n(i)/2= 82.01374458 *n/2= 82.1266044196 :EORB -1.07317872665 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.488 0.000 0.000 -103.488 :1S 001: 1S -513.047684939 Ry :2S 001: 2S -58.980186291 Ry :2PP001: 2P* -50.681721504 Ry :2P 001: 2P -49.764352991 Ry :3S 001: 3S -5.641079788 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.208 0.000 0.000 178.208 :1S 002: 1S -130.049811433 Ry :2S 002: 2S -9.057563763 Ry :2PP002: 2P* -5.858624299 Ry :2P 002: 2P -5.811134609 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256000 0.000000 14883.089085 14889.345084 :RTO002: 2 7.329686 0.000000 1886.295328 1893.625014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6850024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9838740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8392309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022791 :DIS : CHARGE DISTANCE ( 0.0050690 for atom 1 spin 1) 0.0036740 :BIG check (qbig,qrms,qtot) 0.169D-02 0.278D-02 0.367D-02 ****************************************************** * 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 6.63691 DISTAN 0.0005634 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0006639 :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9934 Expected 0.0191 Next 0.0109 All 0.9923 :INFO : Bounds 0.330D-01 0.200D+00 0.920D+01 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 4.517 RED 0.993 PRED 0.019 NEXT 0.011 :INFO : DMIXM and Projections 0.330D-01 0.109D-01 :DIRP : |BROYD|= 0.407D-03 |PRATT|= 0.368D-03 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.868D-03 |PRATT|= 0.182D-02 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.742441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.284 0.000 0.000 11.284 partial forces :FOR002: 2.ATOM 8.254 0.000 0.000 -8.254 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.515 6.515 6.515 partial forces :FCA002: 2.ATOM -4.765 -4.765 -4.765 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.514820090 6.514820090 6.514820090 partial forces :FGL002: 2.ATOM -4.765448868 -4.765448868 -4.765448868 partial forces ------- FeSi.scf0 -------- --------- :ITE060: 60. 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 = 0.64204E+00 :EFG001: EFG = 2.91529 *10**21 V / m**2 V20 TOT/SRF= 2.52472 0.10917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45765 0.00000 0.00000 -1.45765 0.00000 0.00000 0.00000 -1.45765 0.00000 0.00000 -1.45765 0.00000 0.00000 0.00000 2.91529 0.00000 0.00000 2.91529 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 = 0.38498E+00 :EFG002: EFG = -3.06858 *10**21 V / m**2 V20 TOT/SRF= -2.65746 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53429 0.00000 0.00000 1.53429 0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 1.53429 0.00000 0.00000 0.00000 -3.06858 0.00000 0.00000 -3.06858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.147 0.000 0.000 115.147 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.131 0.000 0.000 -186.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885823E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885823E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616854E-03 :DEN : DENSITY INTEGRALS = -5375.550238 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603467 -3.1603467 -3.1603467 -3.1563633 -3.1453462 :EIG00006: -3.1453462 -3.1453462 -3.1416707 -3.1416707 -3.1403210 :EIG00011: -3.1403210 -3.1403210 -0.1815279 0.2045873 0.2045873 :EIG00016: 0.2045873 0.4030861 0.4030861 0.4030861 0.5095005 :EIG00021: 0.5095005 0.5095005 0.5369093 0.5567977 0.5567977 :EIG00026: 0.5733550 0.5733550 0.5733550 0.6172750 0.6172750 :EIG00031: 0.6172750 0.7208452 0.7208452 0.7208452 0.7312650 :EIG00036: 0.7312650 0.7851547 0.7851547 0.7851547 0.9734369 :EIG00041: 0.9734369 0.9734369 1.0149887 1.0149887 1.0598073 :EIG00046: 1.0598073 1.0598073 1.1729400 1.2530424 1.2530424 :EIG00051: 1.2530424 1.3937142 1.3937142 1.3937142 1.4903982 :EIG00056: 1.5381891 1.5426325 1.5426325 1.5426325 1.8747577 :EIG00061: 1.8747577 2.0495220 2.0495220 2.0495220 2.1077555 :EIG00066: 2.1495733 2.1495733 2.2019005 2.2019005 2.2019005 :EIG00071: 2.3174321 2.3174321 2.3174321 2.4748172 2.4748172 :EIG00076: 2.4748172 2.5107117 2.5107117 2.5434595 2.5434595 :EIG00081: 2.5434595 2.7227755 2.7227756 2.7227756 2.7764587 :EIG00086: 2.8885270 2.8885270 2.8885270 2.9032983 2.9310128 :EIG00091: 2.9310128 2.9310128 ******************************************************** :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 0.568600 0.599166 2.00000000 :BAN00027: 27 0.571218 0.623987 2.00000000 :BAN00028: 28 0.572099 0.624951 2.00000000 :BAN00029: 29 0.600400 0.682883 2.00000000 :BAN00030: 30 0.613468 0.683902 2.00000000 :BAN00031: 31 0.617275 0.688535 2.00000000 :BAN00032: 32 0.653209 0.720845 2.00000000 :BAN00033: 33 0.670322 0.720845 2.00000000 :BAN00034: 34 0.670894 0.729825 2.00000000 :BAN00035: 35 0.691787 0.736804 2.00000000 :BAN00036: 36 0.692224 0.739466 2.00000000 :BAN00037: 37 0.746776 0.785974 0.00000000 :BAN00038: 38 0.751908 0.787419 0.00000000 :BAN00039: 39 0.776417 0.882775 0.00000000 :BAN00040: 40 0.776965 0.973437 0.00000000 :BAN00041: 41 0.898610 1.152143 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23947 :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 = 0.81742 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.985588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4455 6.1651 0.0240 2.1535 4.2920 0.0000 1.4228 2.5919 2.1504 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3471 0.2244 0.4671 0.3716 6.1651 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.763817 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.843153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9185 0.1581 0.0137 0.3402 0.5783 0.0000 0.0329 0.0524 0.0728 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7500 0.2191 0.9180 0.4306 0.1577 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.225138 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.379153088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3492234424 sum_i Sigma_oo(i)*n(i)/2= 82.01374458 *n/2= 82.1266044196 :EORB -1.07317872665 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.805 0.000 0.000 -103.805 :1S 001: 1S -513.047638722 Ry :2S 001: 2S -58.980162897 Ry :2PP001: 2P* -50.681695104 Ry :2P 001: 2P -49.764326857 Ry :3S 001: 3S -5.641077817 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.914 0.000 0.000 177.914 :1S 002: 1S -130.049801278 Ry :2S 002: 2S -9.057563642 Ry :2PP002: 2P* -5.858623380 Ry :2P 002: 2P -5.811133721 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256011 0.000000 14883.088587 14889.344598 :RTO002: 2 7.329699 0.000000 1886.295256 1893.624954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6850166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9838675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8392338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022960 :DIS : CHARGE DISTANCE ( 0.0050625 for atom 1 spin 1) 0.0036793 :BIG check (qbig,qrms,qtot) 0.169D-02 0.278D-02 0.368D-02 ****************************************************** * 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 6.63702 DISTAN 0.0005600 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0006653 :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9980 Expected 0.0109 Next 0.0077 All 1.0018 :INFO : Bounds 0.330D-01 0.200D+00 0.129D+02 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 4.720 RED 0.998 PRED 0.011 NEXT 0.008 :INFO : DMIXM and Projections 0.330D-01 0.773D-02 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.381D-03 ANGLE= 128.3 DEGREES :DIRB : |BROYD|= 0.608D-03 |PRATT|= 0.183D-02 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.742442 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.342 0.000 0.000 11.342 partial forces :FOR002: 2.ATOM 8.217 0.000 0.000 -8.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.548 6.548 6.548 partial forces :FCA002: 2.ATOM -4.744 -4.744 -4.744 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.548306404 6.548306404 6.548306404 partial forces :FGL002: 2.ATOM -4.744086909 -4.744086909 -4.744086909 partial forces ------- FeSi.scf0 -------- --------- :ITE061: 61. 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 = 0.64204E+00 :EFG001: EFG = 2.91464 *10**21 V / m**2 V20 TOT/SRF= 2.52415 0.10919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45732 0.00000 0.00000 -1.45732 0.00000 0.00000 0.00000 -1.45732 0.00000 0.00000 -1.45732 0.00000 0.00000 0.00000 2.91464 0.00000 0.00000 2.91464 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 = 0.38497E+00 :EFG002: EFG = -3.06850 *10**21 V / m**2 V20 TOT/SRF= -2.65740 0.05507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53425 0.00000 0.00000 1.53425 0.00000 0.00000 0.00000 1.53425 0.00000 0.00000 1.53425 0.00000 0.00000 0.00000 -3.06850 0.00000 0.00000 -3.06850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.058 0.000 0.000 115.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.211 0.000 0.000 -186.211 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616960E-03 :DEN : DENSITY INTEGRALS = -5375.552578 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603112 -3.1603112 -3.1603112 -3.1563278 -3.1453095 :EIG00006: -3.1453095 -3.1453095 -3.1416339 -3.1416339 -3.1402842 :EIG00011: -3.1402842 -3.1402842 -0.1815317 0.2045847 0.2045847 :EIG00016: 0.2045847 0.4030909 0.4030909 0.4030909 0.5095123 :EIG00021: 0.5095123 0.5095123 0.5369300 0.5568137 0.5568137 :EIG00026: 0.5733785 0.5733785 0.5733785 0.6172926 0.6172926 :EIG00031: 0.6172926 0.7208720 0.7208720 0.7208720 0.7312963 :EIG00036: 0.7312963 0.7851819 0.7851819 0.7851819 0.9734461 :EIG00041: 0.9734461 0.9734461 1.0150009 1.0150009 1.0598201 :EIG00046: 1.0598201 1.0598201 1.1729453 1.2530506 1.2530506 :EIG00051: 1.2530506 1.3937112 1.3937112 1.3937112 1.4903983 :EIG00056: 1.5381908 1.5426324 1.5426324 1.5426324 1.8747556 :EIG00061: 1.8747556 2.0495194 2.0495194 2.0495194 2.1077556 :EIG00066: 2.1495689 2.1495689 2.2018951 2.2018951 2.2018951 :EIG00071: 2.3174314 2.3174314 2.3174314 2.4748172 2.4748172 :EIG00076: 2.4748172 2.5107062 2.5107062 2.5434610 2.5434610 :EIG00081: 2.5434610 2.7227775 2.7227775 2.7227775 2.7764565 :EIG00086: 2.8885314 2.8885314 2.8885314 2.9032988 2.9310117 :EIG00091: 2.9310117 2.9310117 ******************************************************** :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 0.568622 0.599184 2.00000000 :BAN00027: 27 0.571240 0.624012 2.00000000 :BAN00028: 28 0.572121 0.624975 2.00000000 :BAN00029: 29 0.600420 0.682910 2.00000000 :BAN00030: 30 0.613482 0.683930 2.00000000 :BAN00031: 31 0.617293 0.688562 2.00000000 :BAN00032: 32 0.653235 0.720872 2.00000000 :BAN00033: 33 0.670347 0.720872 2.00000000 :BAN00034: 34 0.670919 0.729856 2.00000000 :BAN00035: 35 0.691815 0.736832 2.00000000 :BAN00036: 36 0.692252 0.739494 2.00000000 :BAN00037: 37 0.746806 0.785998 0.00000000 :BAN00038: 38 0.751937 0.787442 0.00000000 :BAN00039: 39 0.776446 0.882793 0.00000000 :BAN00040: 40 0.776994 0.973446 0.00000000 :BAN00041: 41 0.898631 1.152140 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23949 :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 = 0.81745 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.985410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4455 6.1649 0.0240 2.1535 4.2920 0.0000 1.4228 2.5919 2.1503 0.0000 0.0000 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 -3.1481 0.0001 -3.1462 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: 0.3471 0.2244 0.4671 0.3716 6.1649 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.763795 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.843235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9185 0.1581 0.0137 0.3402 0.5784 0.0000 0.0329 0.0524 0.0728 0.0000 0.0000 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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7500 0.2191 0.9180 0.4307 0.1577 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.224974 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377549858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3492234424 sum_i Sigma_oo(i)*n(i)/2= 82.01374458 *n/2= 82.1266044196 :EORB -1.07317872665 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.760 0.000 0.000 -103.760 :1S 001: 1S -513.047618905 Ry :2S 001: 2S -58.980126555 Ry :2PP001: 2P* -50.681660660 Ry :2P 001: 2P -49.764292249 Ry :3S 001: 3S -5.641040025 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.984 0.000 0.000 177.984 :1S 002: 1S -130.049825910 Ry :2S 002: 2S -9.057581754 Ry :2PP002: 2P* -5.858641938 Ry :2P 002: 2P -5.811152256 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256019 0.000000 14883.088579 14889.344598 :RTO002: 2 7.329909 0.000000 1886.295315 1893.625224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6854035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9836889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8393157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023888 :DIS : CHARGE DISTANCE ( 0.0052805 for atom 1 spin 1) 0.0038346 :BIG check (qbig,qrms,qtot) 0.176D-02 0.290D-02 0.383D-02 ****************************************************** * 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 6.63699 DISTAN 0.0005836 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0006933 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0421 Expected 0.0077 Next 0.0071 All 1.0422 :INFO : Bounds 0.316D-01 0.200D+00 0.141D+02 0.316D-01 :DIRM : MEMORY 8/8 RESCALE 4.707 RED 1.042 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.316D-01 0.708D-02 :DIRP : |BROYD|= 0.332D-04 |PRATT|= 0.380D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.934D-04 |PRATT|= 0.183D-02 ANGLE= 147.6 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.742385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.298 0.000 0.000 11.298 partial forces :FOR002: 2.ATOM 8.227 0.000 0.000 -8.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.523 6.523 6.523 partial forces :FCA002: 2.ATOM -4.750 -4.750 -4.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.522902993 6.522902993 6.522902993 partial forces :FGL002: 2.ATOM -4.749860411 -4.749860411 -4.749860411 partial forces ------- FeSi.scf0 -------- --------- :ITE062: 62. 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 = 0.64204E+00 :EFG001: EFG = 2.91482 *10**21 V / m**2 V20 TOT/SRF= 2.52431 0.10920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45741 0.00000 0.00000 -1.45741 0.00000 0.00000 0.00000 -1.45741 0.00000 0.00000 -1.45741 0.00000 0.00000 0.00000 2.91482 0.00000 0.00000 2.91482 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 = 0.38497E+00 :EFG002: EFG = -3.06852 *10**21 V / m**2 V20 TOT/SRF= -2.65742 0.05507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53426 0.00000 0.00000 1.53426 0.00000 0.00000 0.00000 1.53426 0.00000 0.00000 1.53426 0.00000 0.00000 0.00000 -3.06852 0.00000 0.00000 -3.06852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.013 0.000 0.000 115.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.250 0.000 0.000 -186.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616918E-03 :DEN : DENSITY INTEGRALS = -5375.553441 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96542 -0.82483 v5,v5c,v5x 0.14059 0.96542 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603026 -3.1603026 -3.1603026 -3.1563191 -3.1452997 :EIG00006: -3.1452997 -3.1452997 -3.1416241 -3.1416241 -3.1402744 :EIG00011: -3.1402744 -3.1402744 -0.1815326 0.2045843 0.2045843 :EIG00016: 0.2045843 0.4030922 0.4030922 0.4030922 0.5095151 :EIG00021: 0.5095151 0.5095151 0.5369350 0.5568177 0.5568177 :EIG00026: 0.5733845 0.5733845 0.5733845 0.6172972 0.6172972 :EIG00031: 0.6172972 0.7208789 0.7208789 0.7208789 0.7313046 :EIG00036: 0.7313046 0.7851887 0.7851887 0.7851887 0.9734485 :EIG00041: 0.9734485 0.9734485 1.0150042 1.0150042 1.0598237 :EIG00046: 1.0598237 1.0598237 1.1729469 1.2530527 1.2530527 :EIG00051: 1.2530527 1.3937106 1.3937106 1.3937106 1.4903985 :EIG00056: 1.5381912 1.5426327 1.5426327 1.5426327 1.8747552 :EIG00061: 1.8747552 2.0495190 2.0495190 2.0495190 2.1077553 :EIG00066: 2.1495679 2.1495679 2.2018940 2.2018940 2.2018940 :EIG00071: 2.3174314 2.3174314 2.3174314 2.4748173 2.4748173 :EIG00076: 2.4748173 2.5107051 2.5107051 2.5434616 2.5434616 :EIG00081: 2.5434616 2.7227782 2.7227783 2.7227783 2.7764562 :EIG00086: 2.8885324 2.8885324 2.8885324 2.9032988 2.9310114 :EIG00091: 2.9310114 2.9310114 ******************************************************** :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 0.568628 0.599189 2.00000000 :BAN00027: 27 0.571246 0.624018 2.00000000 :BAN00028: 28 0.572127 0.624981 2.00000000 :BAN00029: 29 0.600425 0.682918 2.00000000 :BAN00030: 30 0.613485 0.683938 2.00000000 :BAN00031: 31 0.617297 0.688570 2.00000000 :BAN00032: 32 0.653242 0.720879 2.00000000 :BAN00033: 33 0.670353 0.720879 2.00000000 :BAN00034: 34 0.670926 0.729865 2.00000000 :BAN00035: 35 0.691822 0.736840 2.00000000 :BAN00036: 36 0.692259 0.739501 2.00000000 :BAN00037: 37 0.746814 0.786004 0.00000000 :BAN00038: 38 0.751944 0.787448 0.00000000 :BAN00039: 39 0.776453 0.882797 0.00000000 :BAN00040: 40 0.777001 0.973448 0.00000000 :BAN00041: 41 0.898636 1.152139 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23950 :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 = 0.81745 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.985366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4455 6.1649 0.0240 2.1535 4.2920 0.0000 1.4228 2.5919 2.1503 0.0000 0.0000 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 -3.1481 0.0001 -3.1461 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: 0.3471 0.2244 0.4671 0.3716 6.1648 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.763643 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.843255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9186 0.1581 0.0137 0.3402 0.5784 0.0000 0.0329 0.0524 0.0728 0.0000 0.0000 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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1492 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: 0.7500 0.2191 0.9180 0.4307 0.1577 0.5667 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.224931 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377135959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3492234424 sum_i Sigma_oo(i)*n(i)/2= 82.01374458 *n/2= 82.1266044196 :EORB -1.07317872665 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.730 0.000 0.000 -103.730 :1S 001: 1S -513.047604526 Ry :2S 001: 2S -58.980112205 Ry :2PP001: 2P* -50.681646226 Ry :2P 001: 2P -49.764277824 Ry :3S 001: 3S -5.641030154 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.018 0.000 0.000 178.018 :1S 002: 1S -130.049832593 Ry :2S 002: 2S -9.057585957 Ry :2PP002: 2P* -5.858646316 Ry :2P 002: 2P -5.811156626 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256026 0.000000 14883.088472 14889.344499 :RTO002: 2 7.329958 0.000000 1886.295336 1893.625294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6855015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9836447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8393354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024103 :DIS : CHARGE DISTANCE ( 0.0053335 for atom 1 spin 1) 0.0038719 :BIG check (qbig,qrms,qtot) 0.178D-02 0.293D-02 0.387D-02 ****************************************************** * 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 6.63698 DISTAN 0.0005890 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0007005 :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0099 Expected 0.0071 Next 0.0073 All 1.0104 :INFO : Bounds 0.313D-01 0.200D+00 0.137D+02 0.313D-01 :DIRM : MEMORY 8/8 RESCALE 4.703 RED 1.010 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.313D-01 0.732D-02 :DIRP : |BROYD|= 0.644D-04 |PRATT|= 0.379D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.183D-02 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.742371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.283 0.000 0.000 11.283 partial forces :FOR002: 2.ATOM 8.232 0.000 0.000 -8.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.514 6.514 6.514 partial forces :FCA002: 2.ATOM -4.753 -4.753 -4.753 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.514242740 6.514242740 6.514242740 partial forces :FGL002: 2.ATOM -4.752747162 -4.752747162 -4.752747162 partial forces ------- FeSi.scf0 -------- --------- :ITE063: 63. 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 = 0.64204E+00 :EFG001: EFG = 2.91541 *10**21 V / m**2 V20 TOT/SRF= 2.52482 0.10920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45771 0.00000 0.00000 -1.45771 0.00000 0.00000 0.00000 -1.45771 0.00000 0.00000 -1.45771 0.00000 0.00000 0.00000 2.91541 0.00000 0.00000 2.91541 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 = 0.38498E+00 :EFG002: EFG = -3.06850 *10**21 V / m**2 V20 TOT/SRF= -2.65740 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53425 0.00000 0.00000 1.53425 0.00000 0.00000 0.00000 1.53425 0.00000 0.00000 1.53425 0.00000 0.00000 0.00000 -3.06850 0.00000 0.00000 -3.06850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.009 0.000 0.000 115.009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.253 0.000 0.000 -186.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616946E-03 :DEN : DENSITY INTEGRALS = -5375.551002 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603357 -3.1603357 -3.1603357 -3.1563523 -3.1453310 :EIG00006: -3.1453310 -3.1453310 -3.1416555 -3.1416555 -3.1403059 :EIG00011: -3.1403059 -3.1403059 -0.1815296 0.2045861 0.2045861 :EIG00016: 0.2045861 0.4030886 0.4030886 0.4030886 0.5095036 :EIG00021: 0.5095036 0.5095036 0.5369165 0.5568034 0.5568034 :EIG00026: 0.5733650 0.5733650 0.5733650 0.6172822 0.6172822 :EIG00031: 0.6172822 0.7208558 0.7208558 0.7208558 0.7312784 :EIG00036: 0.7312784 0.7851639 0.7851639 0.7851639 0.9734392 :EIG00041: 0.9734392 0.9734392 1.0149931 1.0149931 1.0598129 :EIG00046: 1.0598129 1.0598129 1.1729427 1.2530467 1.2530467 :EIG00051: 1.2530467 1.3937131 1.3937131 1.3937131 1.4903978 :EIG00056: 1.5381900 1.5426324 1.5426324 1.5426324 1.8747571 :EIG00061: 1.8747571 2.0495205 2.0495205 2.0495205 2.1077539 :EIG00066: 2.1495715 2.1495715 2.2018980 2.2018980 2.2018980 :EIG00071: 2.3174325 2.3174325 2.3174325 2.4748179 2.4748179 :EIG00076: 2.4748179 2.5107096 2.5107096 2.5434608 2.5434608 :EIG00081: 2.5434608 2.7227770 2.7227770 2.7227771 2.7764590 :EIG00086: 2.8885284 2.8885284 2.8885284 2.9032980 2.9310116 :EIG00091: 2.9310116 2.9310116 ******************************************************** :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 0.568608 0.599173 2.00000000 :BAN00027: 27 0.571227 0.623996 2.00000000 :BAN00028: 28 0.572108 0.624960 2.00000000 :BAN00029: 29 0.600408 0.682895 2.00000000 :BAN00030: 30 0.613473 0.683914 2.00000000 :BAN00031: 31 0.617282 0.688546 2.00000000 :BAN00032: 32 0.653219 0.720856 2.00000000 :BAN00033: 33 0.670332 0.720856 2.00000000 :BAN00034: 34 0.670904 0.729838 2.00000000 :BAN00035: 35 0.691796 0.736815 2.00000000 :BAN00036: 36 0.692234 0.739476 2.00000000 :BAN00037: 37 0.746787 0.785983 0.00000000 :BAN00038: 38 0.751919 0.787427 0.00000000 :BAN00039: 39 0.776428 0.882781 0.00000000 :BAN00040: 40 0.776976 0.973439 0.00000000 :BAN00041: 41 0.898618 1.152141 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23948 :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 = 0.81743 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.985520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3471 6.4455 6.1651 0.0240 2.1535 4.2920 0.0000 1.4228 2.5919 2.1503 0.0000 0.0000 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 -3.1481 0.0001 -3.1462 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: 0.3471 0.2244 0.4671 0.3716 6.1650 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.763196 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.843185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7503 0.9185 0.1581 0.0137 0.3402 0.5783 0.0000 0.0329 0.0524 0.0728 0.0000 0.0000 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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7500 0.2191 0.9180 0.4307 0.1577 0.5667 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.225047 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378539836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4762696345 = 26.3492234424 sum_i Sigma_oo(i)*n(i)/2= 82.01374458 *n/2= 82.1266044196 :EORB -1.07317872665 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.731 0.000 0.000 -103.731 :1S 001: 1S -513.047633722 Ry :2S 001: 2S -58.980149760 Ry :2PP001: 2P* -50.681682888 Ry :2P 001: 2P -49.764314562 Ry :3S 001: 3S -5.641063495 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.020 0.000 0.000 178.020 :1S 002: 1S -130.049815740 Ry :2S 002: 2S -9.057571587 Ry :2PP002: 2P* -5.858631783 Ry :2P 002: 2P -5.811142104 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.256011 0.000000 14883.088608 14889.344619 :RTO002: 2 7.329780 0.000000 1886.295303 1893.625082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6851641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9837990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8392655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023291 :DIS : CHARGE DISTANCE ( 0.0051458 for atom 1 spin 1) 0.0037375 :BIG check (qbig,qrms,qtot) 0.172D-02 0.282D-02 0.374D-02 ****************************************************** * 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 6.63699 DISTAN 0.0005705 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0006759 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9667 Expected 0.0073 Next 0.0090 All 0.9650 :INFO : Bounds 0.324D-01 0.200D+00 0.111D+02 0.324D-01 :DIRM : MEMORY 8/8 RESCALE 4.685 RED 0.967 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.324D-01 0.904D-02 :DIRP : |BROYD|= 0.881D-04 |PRATT|= 0.379D-03 ANGLE= 137.0 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.183D-02 ANGLE= 130.2 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.742419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.278 0.000 0.000 11.278 partial forces :FOR002: 2.ATOM 8.233 0.000 0.000 -8.233 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.511 6.511 6.511 partial forces :FCA002: 2.ATOM -4.753 -4.753 -4.753 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.511355988 6.511355988 6.511355988 partial forces :FGL002: 2.ATOM -4.753324513 -4.753324513 -4.753324513 partial forces ------- FeSi.scf0 -------- --------- :ITE064: 64. 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 = 0.64204E+00 :EFG001: EFG = 2.91528 *10**21 V / m**2 V20 TOT/SRF= 2.52470 0.10920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45764 0.00000 0.00000 -1.45764 0.00000 0.00000 0.00000 -1.45764 0.00000 0.00000 -1.45764 0.00000 0.00000 0.00000 2.91528 0.00000 0.00000 2.91528 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 = 0.38497E+00 :EFG002: EFG = -3.06853 *10**21 V / m**2 V20 TOT/SRF= -2.65743 0.05507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53427 0.00000 0.00000 1.53427 0.00000 0.00000 0.00000 1.53427 0.00000 0.00000 1.53427 0.00000 0.00000 0.00000 -3.06853 0.00000 0.00000 -3.06853 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 114.975 0.000 0.000 114.975 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.272 0.000 0.000 -186.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616984E-03 :DEN : DENSITY INTEGRALS = -5375.552521 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603153 -3.1603153 -3.1603153 -3.1563318 -3.1453100 :EIG00006: -3.1453100 -3.1453100 -3.1416345 -3.1416345 -3.1402848 :EIG00011: -3.1402848 -3.1402848 -0.1815320 0.2045843 0.2045843 :EIG00016: 0.2045843 0.4030911 0.4030911 0.4030911 0.5095102 :EIG00021: 0.5095102 0.5095102 0.5369281 0.5568124 0.5568124 :EIG00026: 0.5733783 0.5733783 0.5733783 0.6172922 0.6172922 :EIG00031: 0.6172922 0.7208708 0.7208708 0.7208708 0.7312961 :EIG00036: 0.7312961 0.7851796 0.7851796 0.7851796 0.9734443 :EIG00041: 0.9734443 0.9734443 1.0150000 1.0150000 1.0598199 :EIG00046: 1.0598199 1.0598199 1.1729454 1.2530509 1.2530509 :EIG00051: 1.2530509 1.3937111 1.3937111 1.3937111 1.4903976 :EIG00056: 1.5381906 1.5426321 1.5426321 1.5426321 1.8747556 :EIG00061: 1.8747556 2.0495188 2.0495188 2.0495188 2.1077538 :EIG00066: 2.1495686 2.1495686 2.2018946 2.2018946 2.2018946 :EIG00071: 2.3174317 2.3174317 2.3174317 2.4748175 2.4748175 :EIG00076: 2.4748175 2.5107062 2.5107062 2.5434614 2.5434614 :EIG00081: 2.5434614 2.7227778 2.7227778 2.7227778 2.7764574 :EIG00086: 2.8885309 2.8885309 2.8885309 2.9032980 2.9310108 :EIG00091: 2.9310108 2.9310108 ******************************************************** :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 0.568621 0.599184 2.00000000 :BAN00027: 27 0.571239 0.624010 2.00000000 :BAN00028: 28 0.572120 0.624973 2.00000000 :BAN00029: 29 0.600419 0.682910 2.00000000 :BAN00030: 30 0.613481 0.683930 2.00000000 :BAN00031: 31 0.617292 0.688561 2.00000000 :BAN00032: 32 0.653233 0.720871 2.00000000 :BAN00033: 33 0.670346 0.720871 2.00000000 :BAN00034: 34 0.670918 0.729856 2.00000000 :BAN00035: 35 0.691812 0.736831 2.00000000 :BAN00036: 36 0.692250 0.739492 2.00000000 :BAN00037: 37 0.746804 0.785997 0.00000000 :BAN00038: 38 0.751935 0.787441 0.00000000 :BAN00039: 39 0.776444 0.882791 0.00000000 :BAN00040: 40 0.776993 0.973444 0.00000000 :BAN00041: 41 0.898630 1.152139 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23949 :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 = 0.81680 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.988083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1680 0.0240 2.1534 4.2918 0.0000 1.4235 2.5928 2.1517 0.0000 0.0000 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 -3.1481 0.0001 -3.1462 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: 0.3469 0.2240 0.4668 0.3716 6.1680 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.741016 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.842175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9179 0.1579 0.0137 0.3399 0.5779 0.0000 0.0329 0.0524 0.0727 0.0000 0.0000 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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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 0.2194 0.9173 0.4306 0.1575 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.224329 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375713998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5341970176 = 26.3398199127 sum_i Sigma_oo(i)*n(i)/2= 82.0100153124 *n/2= 82.1229282464 :EORB -1.05506761353 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.713 0.000 0.000 -103.713 :1S 001: 1S -513.047611120 Ry :2S 001: 2S -58.980123909 Ry :2PP001: 2P* -50.681657361 Ry :2P 001: 2P -49.764289008 Ry :3S 001: 3S -5.641041808 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.035 0.000 0.000 178.035 :1S 002: 1S -130.049832407 Ry :2S 002: 2S -9.057583816 Ry :2PP002: 2P* -5.858644324 Ry :2P 002: 2P -5.811154628 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253975 0.000000 14883.088488 14889.342462 :RTO002: 2 7.327926 0.000000 1886.295346 1893.623271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6789487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9863624 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8382559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013385 :DIS : CHARGE DISTANCE ( 0.0025408 for atom 1 spin 1) 0.0019396 :BIG check (qbig,qrms,qtot) 0.847D-03 0.144D-02 0.194D-02 ****************************************************** * 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 6.63694 DISTAN 0.0003541 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0003361 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.5624 Expected 0.0090 Next 0.0473 All 0.5031 :INFO : Bounds 0.645D-01 0.200D+00 0.211D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 4.617 RED 0.562 PRED 0.009 NEXT 0.047 :INFO : DMIXM and Projections 0.645D-01 0.473D-01 :DIRP : |BROYD|= 0.529D-03 |PRATT|= 0.461D-03 ANGLE= 73.2 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.183D-02 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6956169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.262 0.000 0.000 11.262 partial forces :FOR002: 2.ATOM 8.237 0.000 0.000 -8.237 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.502 6.502 6.502 partial forces :FCA002: 2.ATOM -4.756 -4.756 -4.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.502118385 6.502118385 6.502118385 partial forces :FGL002: 2.ATOM -4.755633914 -4.755633914 -4.755633914 partial forces ------- FeSi.scf0 -------- --------- :ITE065: 65. 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 = 0.64203E+00 :EFG001: EFG = 2.92215 *10**21 V / m**2 V20 TOT/SRF= 2.53065 0.10924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.46107 0.00000 0.00000 -1.46107 0.00000 0.00000 0.00000 -1.46107 0.00000 0.00000 -1.46107 0.00000 0.00000 0.00000 2.92215 0.00000 0.00000 2.92215 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 = 0.38499E+00 :EFG002: EFG = -3.06940 *10**21 V / m**2 V20 TOT/SRF= -2.65818 0.05508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53470 0.00000 0.00000 1.53470 0.00000 0.00000 0.00000 1.53470 0.00000 0.00000 1.53470 0.00000 0.00000 0.00000 -3.06940 0.00000 0.00000 -3.06940 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 114.666 0.000 0.000 114.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.548 0.000 0.000 -186.548 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615400E-03 :DEN : DENSITY INTEGRALS = -5375.549398 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96541 -0.82483 v5,v5c,v5x 0.14058 0.96541 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603564 -3.1603564 -3.1603564 -3.1563732 -3.1453402 :EIG00006: -3.1453402 -3.1453402 -3.1416647 -3.1416647 -3.1403151 :EIG00011: -3.1403151 -3.1403151 -0.1815279 0.2045881 0.2045881 :EIG00016: 0.2045881 0.4030887 0.4030887 0.4030887 0.5094954 :EIG00021: 0.5094954 0.5094954 0.5369054 0.5567969 0.5567969 :EIG00026: 0.5733589 0.5733589 0.5733589 0.6172776 0.6172776 :EIG00031: 0.6172776 0.7208477 0.7208477 0.7208477 0.7312727 :EIG00036: 0.7312727 0.7851519 0.7851519 0.7851519 0.9734334 :EIG00041: 0.9734334 0.9734334 1.0149890 1.0149890 1.0598116 :EIG00046: 1.0598116 1.0598116 1.1729417 1.2530470 1.2530470 :EIG00051: 1.2530470 1.3937157 1.3937157 1.3937157 1.4903967 :EIG00056: 1.5381901 1.5426334 1.5426334 1.5426334 1.8747598 :EIG00061: 1.8747598 2.0495216 2.0495216 2.0495216 2.1077500 :EIG00066: 2.1495742 2.1495742 2.2019001 2.2019001 2.2019001 :EIG00071: 2.3174350 2.3174350 2.3174350 2.4748196 2.4748196 :EIG00076: 2.4748196 2.5107133 2.5107133 2.5434633 2.5434633 :EIG00081: 2.5434633 2.7227794 2.7227794 2.7227794 2.7764621 :EIG00086: 2.8885256 2.8885256 2.8885256 2.9032953 2.9310105 :EIG00091: 2.9310105 2.9310105 ******************************************************** :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 0.568602 0.599168 2.00000000 :BAN00027: 27 0.571220 0.623987 2.00000000 :BAN00028: 28 0.572101 0.624950 2.00000000 :BAN00029: 29 0.600402 0.682889 2.00000000 :BAN00030: 30 0.613469 0.683910 2.00000000 :BAN00031: 31 0.617278 0.688538 2.00000000 :BAN00032: 32 0.653208 0.720848 2.00000000 :BAN00033: 33 0.670323 0.720848 2.00000000 :BAN00034: 34 0.670895 0.729833 2.00000000 :BAN00035: 35 0.691784 0.736807 2.00000000 :BAN00036: 36 0.692224 0.739466 2.00000000 :BAN00037: 37 0.746775 0.785974 0.00000000 :BAN00038: 38 0.751908 0.787418 0.00000000 :BAN00039: 39 0.776418 0.882773 0.00000000 :BAN00040: 40 0.776966 0.973433 0.00000000 :BAN00041: 41 0.898612 1.152142 0.00000000 Energy to separate low and high energystates: -0.23153 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23947 :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 = 0.81677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.988256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1682 0.0240 2.1534 4.2918 0.0000 1.4236 2.5928 2.1518 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 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: 0.3469 0.2240 0.4668 0.3716 6.1681 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.738967 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.842093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9178 0.1579 0.0137 0.3399 0.5779 0.0000 0.0328 0.0524 0.0727 0.0000 0.0000 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 -3.1519 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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 0.2194 0.9173 0.4306 0.1575 0.5669 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.224479 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.377168474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5341970176 = 26.3398199127 sum_i Sigma_oo(i)*n(i)/2= 82.0100153124 *n/2= 82.1229282464 :EORB -1.05506761353 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.405 0.000 0.000 -103.405 :1S 001: 1S -513.047679390 Ry :2S 001: 2S -58.980179834 Ry :2PP001: 2P* -50.681715055 Ry :2P 001: 2P -49.764346543 Ry :3S 001: 3S -5.641076938 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.286 0.000 0.000 178.286 :1S 002: 1S -130.049809483 Ry :2S 002: 2S -9.057560180 Ry :2PP002: 2P* -5.858620845 Ry :2P 002: 2P -5.811131152 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253969 0.000000 14883.089016 14889.342985 :RTO002: 2 7.327699 0.000000 1886.295334 1893.623033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6785874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9865347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8381740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6956165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012272 :DIS : CHARGE DISTANCE ( 0.0023575 for atom 1 spin 1) 0.0017923 :BIG check (qbig,qrms,qtot) 0.786D-03 0.133D-02 0.179D-02 ****************************************************** * 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 6.63690 DISTAN 0.0003304 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0003104 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9284 Expected 0.0473 Next 0.0410 All 0.9242 :INFO : Bounds 0.698D-01 0.200D+00 0.244D+01 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 4.562 RED 0.928 PRED 0.047 NEXT 0.041 :INFO : DMIXM and Projections 0.698D-01 0.410D-01 :DIRP : |BROYD|= 0.476D-03 |PRATT|= 0.460D-03 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.182D-02 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.261 0.000 0.000 11.261 partial forces :FOR002: 2.ATOM 8.262 0.000 0.000 -8.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.502 6.502 6.502 partial forces :FCA002: 2.ATOM -4.770 -4.770 -4.770 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.501541034 6.501541034 6.501541034 partial forces :FGL002: 2.ATOM -4.770067669 -4.770067669 -4.770067669 partial forces ------- FeSi.scf0 -------- --------- :ITE066: 66. 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 = 0.64204E+00 :EFG001: EFG = 2.91976 *10**21 V / m**2 V20 TOT/SRF= 2.52859 0.10925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45988 0.00000 0.00000 -1.45988 0.00000 0.00000 0.00000 -1.45988 0.00000 0.00000 -1.45988 0.00000 0.00000 0.00000 2.91976 0.00000 0.00000 2.91976 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 = 0.38497E+00 :EFG002: EFG = -3.06908 *10**21 V / m**2 V20 TOT/SRF= -2.65790 0.05505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53454 0.00000 0.00000 1.53454 0.00000 0.00000 0.00000 1.53454 0.00000 0.00000 1.53454 0.00000 0.00000 0.00000 -3.06908 0.00000 0.00000 -3.06908 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 114.736 0.000 0.000 114.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.476 0.000 0.000 -186.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616476E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616476E-03 :DEN : DENSITY INTEGRALS = -5375.553365 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14059 0.96542 -0.82483 v5,v5c,v5x 0.14059 0.96542 -0.82483 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1603071 -3.1603071 -3.1603071 -3.1563237 -3.1452893 :EIG00006: -3.1452893 -3.1452893 -3.1416138 -3.1416138 -3.1402641 :EIG00011: -3.1402641 -3.1402641 -0.1815355 0.2045813 0.2045813 :EIG00016: 0.2045813 0.4030939 0.4030939 0.4030939 0.5095111 :EIG00021: 0.5095111 0.5095111 0.5369338 0.5568182 0.5568182 :EIG00026: 0.5733917 0.5733917 0.5733917 0.6173016 0.6173016 :EIG00031: 0.6173016 0.7208832 0.7208832 0.7208832 0.7313148 :EIG00036: 0.7313148 0.7851890 0.7851890 0.7851890 0.9734439 :EIG00041: 0.9734439 0.9734439 1.0150043 1.0150043 1.0598273 :EIG00046: 1.0598273 1.0598273 1.1729475 1.2530562 1.2530562 :EIG00051: 1.2530562 1.3937087 1.3937087 1.3937087 1.4903947 :EIG00056: 1.5381908 1.5426308 1.5426308 1.5426308 1.8747542 :EIG00061: 1.8747542 2.0495155 2.0495155 2.0495155 2.1077492 :EIG00066: 2.1495649 2.1495649 2.2018896 2.2018896 2.2018896 :EIG00071: 2.3174314 2.3174314 2.3174314 2.4748179 2.4748179 :EIG00076: 2.4748179 2.5107024 2.5107024 2.5434631 2.5434631 :EIG00081: 2.5434631 2.7227792 2.7227792 2.7227792 2.7764573 :EIG00086: 2.8885318 2.8885318 2.8885318 2.9032949 2.9310074 :EIG00091: 2.9310074 2.9310074 ******************************************************** :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 0.568631 0.599194 2.00000000 :BAN00027: 27 0.571250 0.624020 2.00000000 :BAN00028: 28 0.572131 0.624983 2.00000000 :BAN00029: 29 0.600428 0.682926 2.00000000 :BAN00030: 30 0.613487 0.683947 2.00000000 :BAN00031: 31 0.617302 0.688575 2.00000000 :BAN00032: 32 0.653244 0.720883 2.00000000 :BAN00033: 33 0.670357 0.720883 2.00000000 :BAN00034: 34 0.670929 0.729875 2.00000000 :BAN00035: 35 0.691822 0.736845 2.00000000 :BAN00036: 36 0.692262 0.739504 2.00000000 :BAN00037: 37 0.746817 0.786006 0.00000000 :BAN00038: 38 0.751947 0.787450 0.00000000 :BAN00039: 39 0.776457 0.882798 0.00000000 :BAN00040: 40 0.777006 0.973444 0.00000000 :BAN00041: 41 0.898639 1.152135 0.00000000 Energy to separate low and high energystates: -0.23154 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23950 :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 = 0.81681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.987995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4453 6.1679 0.0240 2.1534 4.2918 0.0000 1.4235 2.5927 2.1517 0.0000 0.0000 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 -3.1481 0.0001 -3.1461 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: 0.3469 0.2240 0.4668 0.3716 6.1679 0.6273 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.738971 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.842218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7501 0.9179 0.1579 0.0137 0.3399 0.5779 0.0000 0.0329 0.0524 0.0727 0.0000 0.0000 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 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1492 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 0.2194 0.9173 0.4306 0.1575 0.5670 0.0136 0.5989 :VZZ002: EFG INSIDE SPHERE 2 = -3.224139 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.375001449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5341970176 = 26.3398199127 sum_i Sigma_oo(i)*n(i)/2= 82.0100153124 *n/2= 82.1229282464 :EORB -1.05506761353 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.535 0.000 0.000 -103.535 :1S 001: 1S -513.047589775 Ry :2S 001: 2S -58.980102713 Ry :2PP001: 2P* -50.681636167 Ry :2P 001: 2P -49.764267815 Ry :3S 001: 3S -5.641024732 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.209 0.000 0.000 178.209 :1S 002: 1S -130.049863088 Ry :2S 002: 2S -9.057601123 Ry :2PP002: 2P* -5.858662627 Ry :2P 002: 2P -5.811172885 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253968 0.000000 14883.088385 14889.342353 :RTO002: 2 7.328037 0.000000 1886.295457 1893.623495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6791307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9862744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8382984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9892552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013849 :DIS : CHARGE DISTANCE ( 0.0026359 for atom 1 spin 1) 0.0020104 :BIG check (qbig,qrms,qtot) 0.879D-03 0.149D-02 0.201D-02 ****************************************************** * 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 6.63681 DISTAN 0.0003723 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0003495 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.1262 Expected 0.0410 Next 0.1993 All 1.1257 :INFO : Bounds 0.620D-01 0.200D+00 0.502D+00 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 4.509 RED 1.126 PRED 0.041 NEXT 0.199 :INFO : DMIXM and Projections 0.620D-01 0.199D+00 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.455D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.182D-02 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6960437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.201 0.000 0.000 11.201 partial forces :FOR002: 2.ATOM 8.267 0.000 0.000 -8.267 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.467 6.467 6.467 partial forces :FCA002: 2.ATOM -4.773 -4.773 -4.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.466900020 6.466900020 6.466900020 partial forces :FGL002: 2.ATOM -4.772954421 -4.772954421 -4.772954421 partial forces ------- FeSi.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64202E+00 :EFG001: EFG = 2.90330 *10**21 V / m**2 V20 TOT/SRF= 2.51433 0.10905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45165 0.00000 0.00000 -1.45165 0.00000 0.00000 0.00000 -1.45165 0.00000 0.00000 -1.45165 0.00000 0.00000 0.00000 2.90330 0.00000 0.00000 2.90330 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 = 0.38504E+00 :EFG002: EFG = -3.06683 *10**21 V / m**2 V20 TOT/SRF= -2.65595 0.05518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53341 0.00000 0.00000 1.53341 0.00000 0.00000 0.00000 1.53341 0.00000 0.00000 1.53341 0.00000 0.00000 0.00000 -3.06683 0.00000 0.00000 -3.06683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.565 0.000 0.000 115.565 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.725 0.000 0.000 -185.725 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1886105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3617518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3617518E-03 :DEN : DENSITY INTEGRALS = -5375.541641 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14060 0.96545 -0.82484 v5,v5c,v5x 0.14060 0.96545 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604724 -3.1604724 -3.1604724 -3.1564892 -3.1455077 :EIG00006: -3.1455077 -3.1455077 -3.1418327 -3.1418327 -3.1404828 :EIG00011: -3.1404828 -3.1404828 -0.1815043 0.2046071 0.2046071 :EIG00016: 0.2046071 0.4030673 0.4030673 0.4030673 0.5094625 :EIG00021: 0.5094625 0.5094625 0.5368339 0.5567356 0.5567356 :EIG00026: 0.5732512 0.5732512 0.5732512 0.6171985 0.6171985 :EIG00031: 0.6171985 0.7207358 0.7207358 0.7207358 0.7311251 :EIG00036: 0.7311251 0.7850492 0.7850492 0.7850492 0.9734144 :EIG00041: 0.9734144 0.9734144 1.0149444 1.0149444 1.0597541 :EIG00046: 1.0597541 1.0597541 1.1729237 1.2530092 1.2530092 :EIG00051: 1.2530092 1.3937332 1.3937332 1.3937332 1.4904097 :EIG00056: 1.5381863 1.5426411 1.5426411 1.5426411 1.8747717 :EIG00061: 1.8747717 2.0495423 2.0495423 2.0495423 2.1077664 :EIG00066: 2.1496011 2.1496011 2.2019346 2.2019346 2.2019346 :EIG00071: 2.3174403 2.3174403 2.3174403 2.4748202 2.4748202 :EIG00076: 2.4748202 2.5107436 2.5107436 2.5434546 2.5434546 :EIG00081: 2.5434546 2.7227716 2.7227716 2.7227716 2.7764716 :EIG00086: 2.8885119 2.8885119 2.8885119 2.9033067 2.9310274 :EIG00091: 2.9310274 2.9310274 ******************************************************** :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 0.568507 0.599086 2.00000000 :BAN00027: 27 0.571127 0.623889 2.00000000 :BAN00028: 28 0.572008 0.624853 2.00000000 :BAN00029: 29 0.600319 0.682760 2.00000000 :BAN00030: 30 0.613413 0.683777 2.00000000 :BAN00031: 31 0.617198 0.688417 2.00000000 :BAN00032: 32 0.653105 0.720736 2.00000000 :BAN00033: 33 0.670222 0.720736 2.00000000 :BAN00034: 34 0.670793 0.729686 2.00000000 :BAN00035: 35 0.691678 0.736684 2.00000000 :BAN00036: 36 0.692110 0.739354 2.00000000 :BAN00037: 37 0.746653 0.785879 0.00000000 :BAN00038: 38 0.751794 0.787325 0.00000000 :BAN00039: 39 0.776298 0.882706 0.00000000 :BAN00040: 40 0.776847 0.973414 0.00000000 :BAN00041: 41 0.898526 1.152168 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23935 :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 = 0.81665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.989030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1690 0.0240 2.1534 4.2918 0.0000 1.4237 2.5933 2.1521 0.0000 0.0000 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 -3.1483 0.0001 -3.1463 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: 0.3469 0.2240 0.4668 0.3716 6.1689 0.6272 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.747545 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7500 0.9176 0.1578 0.0137 0.3399 0.5777 0.0000 0.0328 0.0523 0.0727 0.0000 0.0000 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 -3.1520 0.0005 -3.1511 0.0004 -3.1501 0.0002 -3.1494 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: 0.7497 0.2194 0.9170 0.4305 0.1575 0.5669 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.225533 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.383741192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5341970176 = 26.3398199127 sum_i Sigma_oo(i)*n(i)/2= 82.0100153124 *n/2= 82.1229282464 :EORB -1.05506761353 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 104.070 0.000 0.000 -104.070 :1S 001: 1S -513.047781410 Ry :2S 001: 2S -58.980330330 Ry :2PP001: 2P* -50.681859535 Ry :2P 001: 2P -49.764491546 Ry :3S 001: 3S -5.641232740 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.583 0.000 0.000 177.583 :1S 002: 1S -130.049630619 Ry :2S 002: 2S -9.057442443 Ry :2PP002: 2P* -5.858498631 Ry :2P 002: 2P -5.811009158 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253980 0.000000 14883.089067 14889.343048 :RTO002: 2 7.326715 0.000000 1886.294792 1893.621507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6769598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9873094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6960435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008051 :DIS : CHARGE DISTANCE ( 0.0014682 for atom 1 spin 1) 0.0011367 :BIG check (qbig,qrms,qtot) 0.489D-03 0.837D-03 0.114D-02 ****************************************************** * 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 6.63746 DISTAN 0.0002063 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001934 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.5536 Expected 0.1993 Next 0.2105 All 0.5534 :INFO : Bounds 0.112D+00 0.200D+00 0.475D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 4.450 RED 0.554 PRED 0.199 NEXT 0.210 :INFO : DMIXM and Projections 0.112D+00 0.210D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.450D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.182D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6966773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.722667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.495 0.000 0.000 11.495 partial forces :FOR002: 2.ATOM 8.142 0.000 0.000 -8.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.637 6.637 6.637 partial forces :FCA002: 2.ATOM -4.701 -4.701 -4.701 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.636640990 6.636640990 6.636640990 partial forces :FGL002: 2.ATOM -4.700785641 -4.700785641 -4.700785641 partial forces ------- FeSi.scf0 -------- --------- :ITE068: 68. 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 = 0.64200E+00 :EFG001: EFG = 2.89825 *10**21 V / m**2 V20 TOT/SRF= 2.50996 0.10902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44913 0.00000 0.00000 -1.44913 0.00000 0.00000 0.00000 -1.44913 0.00000 0.00000 -1.44913 0.00000 0.00000 0.00000 2.89825 0.00000 0.00000 2.89825 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 = 0.38512E+00 :EFG002: EFG = -3.06557 *10**21 V / m**2 V20 TOT/SRF= -2.65486 0.05529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53279 0.00000 0.00000 1.53279 0.00000 0.00000 0.00000 1.53279 0.00000 0.00000 1.53279 0.00000 0.00000 0.00000 -3.06557 0.00000 0.00000 -3.06557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 115.494 0.000 0.000 115.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 185.655 0.000 0.000 -185.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3617288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3617288E-03 :DEN : DENSITY INTEGRALS = -5375.528068 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82485 v5,v5c,v5x 0.14061 0.96547 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1606906 -3.1606906 -3.1606906 -3.1567079 -3.1457419 :EIG00006: -3.1457419 -3.1457419 -3.1420674 -3.1420674 -3.1407176 :EIG00011: -3.1407176 -3.1407176 -0.1814746 0.2046304 0.2046304 :EIG00016: 0.2046304 0.4030407 0.4030407 0.4030407 0.5093883 :EIG00021: 0.5093883 0.5093883 0.5367067 0.5566349 0.5566349 :EIG00026: 0.5731019 0.5731019 0.5731019 0.6170858 0.6170858 :EIG00031: 0.6170858 0.7205688 0.7205688 0.7205688 0.7309250 :EIG00036: 0.7309250 0.7848774 0.7848774 0.7848774 0.9733644 :EIG00041: 0.9733644 0.9733644 1.0148720 1.0148720 1.0596772 :EIG00046: 1.0596772 1.0596772 1.1728985 1.2529638 1.2529638 :EIG00051: 1.2529638 1.3937583 1.3937583 1.3937583 1.4904168 :EIG00056: 1.5381802 1.5426494 1.5426494 1.5426494 1.8747910 :EIG00061: 1.8747910 2.0495652 2.0495652 2.0495652 2.1077669 :EIG00066: 2.1496370 2.1496370 2.2019770 2.2019770 2.2019770 :EIG00071: 2.3174532 2.3174532 2.3174532 2.4748261 2.4748261 :EIG00076: 2.4748261 2.5107872 2.5107872 2.5434502 2.5434502 :EIG00081: 2.5434502 2.7227670 2.7227670 2.7227670 2.7764955 :EIG00086: 2.8884854 2.8884854 2.8884854 2.9033082 2.9310393 :EIG00091: 2.9310393 2.9310393 ******************************************************** :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 0.568367 0.598968 2.00000000 :BAN00027: 27 0.570990 0.623734 2.00000000 :BAN00028: 28 0.571869 0.624699 2.00000000 :BAN00029: 29 0.600196 0.682584 2.00000000 :BAN00030: 30 0.613326 0.683600 2.00000000 :BAN00031: 31 0.617086 0.688241 2.00000000 :BAN00032: 32 0.652941 0.720569 2.00000000 :BAN00033: 33 0.670067 0.720569 2.00000000 :BAN00034: 34 0.670638 0.729486 2.00000000 :BAN00035: 35 0.691502 0.736504 2.00000000 :BAN00036: 36 0.691933 0.739180 2.00000000 :BAN00037: 37 0.746463 0.785729 0.00000000 :BAN00038: 38 0.751614 0.787178 0.00000000 :BAN00039: 39 0.776118 0.882595 0.00000000 :BAN00040: 40 0.776667 0.973364 0.00000000 :BAN00041: 41 0.898396 1.152196 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23918 :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 = 0.81647 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4452 6.1702 0.0240 2.1534 4.2918 0.0000 1.4239 2.5938 2.1526 0.0000 0.0000 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 5.9785 -3.1485 0.0001 -3.1466 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: 0.3469 0.2239 0.4667 0.3715 6.1702 0.6270 0.0240 0.5263 :VZZ001: EFG INSIDE SPHERE 1 = 2.749968 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7499 0.9172 0.1578 0.0137 0.3398 0.5775 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1522 0.0005 -3.1514 0.0004 -3.1503 0.0002 -3.1497 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7496 0.2194 0.9167 0.4305 0.1574 0.5667 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.226760 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.393772244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5341970176 = 26.3398199127 sum_i Sigma_oo(i)*n(i)/2= 82.0100153124 *n/2= 82.1229282464 :EORB -1.05506761353 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.949 0.000 0.000 -103.949 :1S 001: 1S -513.047933374 Ry :2S 001: 2S -58.980557952 Ry :2PP001: 2P* -50.682078097 Ry :2P 001: 2P -49.764710897 Ry :3S 001: 3S -5.641470045 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 177.536 0.000 0.000 177.536 :1S 002: 1S -130.049447999 Ry :2S 002: 2S -9.057293579 Ry :2PP002: 2P* -5.858347484 Ry :2P 002: 2P -5.810858151 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253991 0.000000 14883.089167 14889.343159 :RTO002: 2 7.325252 0.000000 1886.294438 1893.619690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6744887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9884736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6966778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001496 :DIS : CHARGE DISTANCE ( 0.0001914 for atom 1 spin 1) 0.0001705 :BIG check (qbig,qrms,qtot) 0.638D-04 0.121D-03 0.171D-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 6.63769 DISTAN 0.0000726 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000332 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.2770 Expected 0.2105 Next 0.4395 All 0.1858 :INFO : Bounds 0.224D+00 0.200D+00 0.228D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 0.277 PRED 0.210 NEXT 0.440 :INFO : DMIXM and Projections 0.200D+00 0.440D+00 :DIRP : |BROYD|= 0.691D-03 |PRATT|= 0.263D-03 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.249D-02 |PRATT|= 0.602D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6971077 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.545 0.000 0.000 11.545 partial forces :FOR002: 2.ATOM 8.119 0.000 0.000 -8.119 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.666 6.666 6.666 partial forces :FCA002: 2.ATOM -4.688 -4.688 -4.688 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.665508502 6.665508502 6.665508502 partial forces :FGL002: 2.ATOM -4.687506585 -4.687506585 -4.687506585 partial forces ------- FeSi.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.90599 *10**21 V / m**2 V20 TOT/SRF= 2.51666 0.10913 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45300 0.00000 0.00000 -1.45300 0.00000 0.00000 0.00000 -1.45300 0.00000 0.00000 -1.45300 0.00000 0.00000 0.00000 2.90599 0.00000 0.00000 2.90599 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 = 0.38517E+00 :EFG002: EFG = -3.06595 *10**21 V / m**2 V20 TOT/SRF= -2.65519 0.05533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53298 0.00000 0.00000 1.53298 0.00000 0.00000 0.00000 1.53298 0.00000 0.00000 1.53298 0.00000 0.00000 0.00000 -3.06595 0.00000 0.00000 -3.06595 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 114.585 0.000 0.000 114.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.254 0.000 0.000 -186.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615708E-03 :DEN : DENSITY INTEGRALS = -5375.518623 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82486 v5,v5c,v5x 0.14061 0.96547 -0.82486 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1608432 -3.1608432 -3.1608432 -3.1568612 -3.1458712 :EIG00006: -3.1458712 -3.1458712 -3.1421971 -3.1421971 -3.1408476 :EIG00011: -3.1408476 -3.1408476 -0.1814603 0.2046408 0.2046408 :EIG00016: 0.2046408 0.4030288 0.4030288 0.4030288 0.5093307 :EIG00021: 0.5093307 0.5093307 0.5366218 0.5565707 0.5565707 :EIG00026: 0.5730215 0.5730215 0.5730215 0.6170228 0.6170228 :EIG00031: 0.6170228 0.7204706 0.7204706 0.7204706 0.7308184 :EIG00036: 0.7308184 0.7847660 0.7847660 0.7847660 0.9733223 :EIG00041: 0.9733223 0.9733223 1.0148260 1.0148260 1.0596367 :EIG00046: 1.0596367 1.0596367 1.1728856 1.2529444 1.2529444 :EIG00051: 1.2529444 1.3937722 1.3937722 1.3937722 1.4904143 :EIG00056: 1.5381770 1.5426520 1.5426520 1.5426520 1.8748031 :EIG00061: 1.8748031 2.0495736 2.0495736 2.0495736 2.1077537 :EIG00066: 2.1496554 2.1496554 2.2019965 2.2019965 2.2019965 :EIG00071: 2.3174639 2.3174639 2.3174639 2.4748332 2.4748332 :EIG00076: 2.4748332 2.5108117 2.5108117 2.5434530 2.5434530 :EIG00081: 2.5434530 2.7227686 2.7227686 2.7227686 2.7765164 :EIG00086: 2.8884671 2.8884671 2.8884671 2.9033013 2.9310389 :EIG00091: 2.9310389 2.9310389 ******************************************************** :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 0.568285 0.598902 2.00000000 :BAN00027: 27 0.570909 0.623639 2.00000000 :BAN00028: 28 0.571788 0.624604 2.00000000 :BAN00029: 29 0.600124 0.682490 2.00000000 :BAN00030: 30 0.613273 0.683507 2.00000000 :BAN00031: 31 0.617023 0.688140 2.00000000 :BAN00032: 32 0.652840 0.720471 2.00000000 :BAN00033: 33 0.669975 0.720471 2.00000000 :BAN00034: 34 0.670544 0.729379 2.00000000 :BAN00035: 35 0.691388 0.736401 2.00000000 :BAN00036: 36 0.691827 0.739074 2.00000000 :BAN00037: 37 0.746346 0.785636 0.00000000 :BAN00038: 38 0.751504 0.787086 0.00000000 :BAN00039: 39 0.776010 0.882523 0.00000000 :BAN00040: 40 0.776559 0.973322 0.00000000 :BAN00041: 41 0.898319 1.152206 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23907 :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 = 0.81636 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.990880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3470 6.4451 6.1710 0.0240 2.1534 4.2917 0.0000 1.4240 2.5940 2.1530 0.0000 0.0000 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 5.9785 -3.1487 0.0001 -3.1467 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: 0.3469 0.2239 0.4667 0.3715 6.1709 0.6269 0.0240 0.5263 :VZZ001: EFG INSIDE SPHERE 1 = 2.745904 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9170 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1524 0.0005 -3.1515 0.0004 -3.1505 0.0002 -3.1498 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: 0.7495 0.2193 0.9165 0.4304 0.1573 0.5667 0.0136 0.5985 :VZZ002: EFG INSIDE SPHERE 2 = -3.227248 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.399784251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5341970176 = 26.3398199127 sum_i Sigma_oo(i)*n(i)/2= 82.0100153124 *n/2= 82.1229282464 :EORB -1.05506761353 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.238 0.000 0.000 -103.238 :1S 001: 1S -513.048020609 Ry :2S 001: 2S -58.980690946 Ry :2PP001: 2P* -50.682205710 Ry :2P 001: 2P -49.764838983 Ry :3S 001: 3S -5.641612354 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.057 0.000 0.000 178.057 :1S 002: 1S -130.049407669 Ry :2S 002: 2S -9.057229695 Ry :2PP002: 2P* -5.858285509 Ry :2P 002: 2P -5.810796118 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.253984 0.000000 14883.089147 14889.343131 :RTO002: 2 7.324411 0.000000 1886.294597 1893.619009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6730088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6971078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002634 :DIS : CHARGE DISTANCE ( 0.0007422 for atom 1 spin 1) 0.0005028 :BIG check (qbig,qrms,qtot) 0.247D-03 0.394D-03 0.503D-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 6.63744 DISTAN 0.0000683 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000963 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 2.1544 Expected 0.4395 Next 0.1119 All 2.6363 :INFO : Bounds 0.100D+00 0.200D+00 0.893D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.165 RED 2.154 PRED 0.440 NEXT 0.112 :INFO : DMIXM and Projections 0.100D+00 0.112D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.124D-03 ANGLE= 77.7 DEGREES :DIRB : |BROYD|= 0.317D-03 |PRATT|= 0.794D-03 ANGLE= 99.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6971737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9884824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.347 0.000 0.000 11.347 partial forces :FOR002: 2.ATOM 8.197 0.000 0.000 -8.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.551 6.551 6.551 partial forces :FCA002: 2.ATOM -4.733 -4.733 -4.733 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.551193155 6.551193155 6.551193155 partial forces :FGL002: 2.ATOM -4.732539904 -4.732539904 -4.732539904 partial forces ------- FeSi.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.90739 *10**21 V / m**2 V20 TOT/SRF= 2.51787 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45369 0.00000 0.00000 -1.45369 0.00000 0.00000 0.00000 -1.45369 0.00000 0.00000 -1.45369 0.00000 0.00000 0.00000 2.90739 0.00000 0.00000 2.90739 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 = 0.38517E+00 :EFG002: EFG = -3.06607 *10**21 V / m**2 V20 TOT/SRF= -2.65529 0.05532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53303 0.00000 0.00000 1.53303 0.00000 0.00000 0.00000 1.53303 0.00000 0.00000 1.53303 0.00000 0.00000 0.00000 -3.06607 0.00000 0.00000 -3.06607 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 114.382 0.000 0.000 114.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.373 0.000 0.000 -186.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615434E-03 :DEN : DENSITY INTEGRALS = -5375.517229 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82486 v5,v5c,v5x 0.14061 0.96547 -0.82486 ------- 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)= -3.1620 E(BOTTOM)= -3.223 E(TOP)= -3.101 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: -3.1608590 -3.1608590 -3.1608590 -3.1568767 -3.1458822 :EIG00006: -3.1458822 -3.1458822 -3.1422078 -3.1422078 -3.1408583 :EIG00011: -3.1408583 -3.1408583 -0.1814590 0.2046416 0.2046416 :EIG00016: 0.2046416 0.4030285 0.4030285 0.4030285 0.5093242 :EIG00021: 0.5093242 0.5093242 0.5366133 0.5565644 0.5565644 :EIG00026: 0.5730149 0.5730149 0.5730149 0.6170173 0.6170173 :EIG00031: 0.6170173 0.7204615 0.7204615 0.7204615 0.7308094 :EIG00036: 0.7308094 0.7847545 0.7847545 0.7847545 0.9733171 :EIG00041: 0.9733171 0.9733171 1.0148213 1.0148213 1.0596333 :EIG00046: 1.0596333 1.0596333 1.1728850 1.2529439 1.2529439 :EIG00051: 1.2529439 1.3937738 1.3937738 1.3937738 1.4904137 :EIG00056: 1.5381772 1.5426521 1.5426521 1.5426521 1.8748047 :EIG00061: 1.8748047 2.0495741 2.0495741 2.0495741 2.1077516 :EIG00066: 2.1496572 2.1496572 2.2019979 2.2019979 2.2019979 :EIG00071: 2.3174657 2.3174657 2.3174657 2.4748348 2.4748348 :EIG00076: 2.4748348 2.5108141 2.5108141 2.5434544 2.5434544 :EIG00081: 2.5434544 2.7227699 2.7227699 2.7227699 2.7765194 :EIG00086: 2.8884658 2.8884658 2.8884658 2.9033014 2.9310387 :EIG00091: 2.9310387 2.9310387 ******************************************************** :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 0.568278 0.598897 2.00000000 :BAN00027: 27 0.570902 0.623630 2.00000000 :BAN00028: 28 0.571780 0.624595 2.00000000 :BAN00029: 29 0.600118 0.682482 2.00000000 :BAN00030: 30 0.613268 0.683499 2.00000000 :BAN00031: 31 0.617017 0.688131 2.00000000 :BAN00032: 32 0.652830 0.720462 2.00000000 :BAN00033: 33 0.669966 0.720462 2.00000000 :BAN00034: 34 0.670536 0.729370 2.00000000 :BAN00035: 35 0.691377 0.736392 2.00000000 :BAN00036: 36 0.691816 0.739064 2.00000000 :BAN00037: 37 0.746334 0.785627 0.00000000 :BAN00038: 38 0.751493 0.787077 0.00000000 :BAN00039: 39 0.776000 0.882516 0.00000000 :BAN00040: 40 0.776549 0.973317 0.00000000 :BAN00041: 41 0.898311 1.152207 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23906 :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 = 0.81613 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1726 0.0240 2.1533 4.2917 0.0000 1.4242 2.5946 2.1538 0.0000 0.0000 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 5.9785 -3.1487 0.0001 -3.1467 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: 0.3469 0.2238 0.4665 0.3713 6.1725 0.6269 0.0239 0.5262 :VZZ001: EFG INSIDE SPHERE 1 = 2.748542 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7497 0.9166 0.1576 0.0137 0.3396 0.5770 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1524 0.0005 -3.1515 0.0004 -3.1505 0.0002 -3.1498 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: 0.7494 0.2192 0.9161 0.4303 0.1573 0.5665 0.0136 0.5985 :VZZ002: EFG INSIDE SPHERE 2 = -3.228539 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.400898222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5050386437 = 26.3355947487 sum_i Sigma_oo(i)*n(i)/2= 81.9829625991 *n/2= 82.0973101611 :EORB -1.0561084393 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.089 0.000 0.000 -103.089 :1S 001: 1S -513.048038953 Ry :2S 001: 2S -58.980707717 Ry :2PP001: 2P* -50.682222705 Ry :2P 001: 2P -49.764855958 Ry :3S 001: 3S -5.641626303 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.159 0.000 0.000 178.159 :1S 002: 1S -130.049416461 Ry :2S 002: 2S -9.057228234 Ry :2PP002: 2P* -5.858284817 Ry :2P 002: 2P -5.810795395 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252685 0.000000 14883.089209 14889.341894 :RTO002: 2 7.322972 0.000000 1886.294691 1893.617663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6699740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9905358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8363262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6971732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9884824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008758 :DIS : CHARGE DISTANCE ( 0.0020651 for atom 1 spin 1) 0.0014705 :BIG check (qbig,qrms,qtot) 0.688D-03 0.112D-02 0.147D-02 ****************************************************** * 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 6.63736 DISTAN 0.0002133 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0002597 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 2.9182 Expected 0.1119 Next 0.0370 All 2.7096 :INFO : Bounds 0.500D-01 0.200D+00 0.270D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 2.918 PRED 0.112 NEXT 0.037 :INFO : DMIXM and Projections 0.500D-01 0.370D-01 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.194D-03 ANGLE= 146.6 DEGREES :DIRB : |BROYD|= 0.634D-03 |PRATT|= 0.108D-02 ANGLE= 125.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6972627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9884394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724859 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.293 0.000 0.000 11.293 partial forces :FOR002: 2.ATOM 8.214 0.000 0.000 -8.214 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.520 6.520 6.520 partial forces :FCA002: 2.ATOM -4.742 -4.742 -4.742 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.520016242 6.520016242 6.520016242 partial forces :FGL002: 2.ATOM -4.742354858 -4.742354858 -4.742354858 partial forces ------- FeSi.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.90647 *10**21 V / m**2 V20 TOT/SRF= 2.51707 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45323 0.00000 0.00000 -1.45323 0.00000 0.00000 0.00000 -1.45323 0.00000 0.00000 -1.45323 0.00000 0.00000 0.00000 2.90647 0.00000 0.00000 2.90647 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 = 0.38518E+00 :EFG002: EFG = -3.06583 *10**21 V / m**2 V20 TOT/SRF= -2.65509 0.05534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53292 0.00000 0.00000 1.53292 0.00000 0.00000 0.00000 1.53292 0.00000 0.00000 1.53292 0.00000 0.00000 0.00000 -3.06583 0.00000 0.00000 -3.06583 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 114.402 0.000 0.000 114.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.352 0.000 0.000 -186.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615532E-03 :DEN : DENSITY INTEGRALS = -5375.515663 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82486 v5,v5c,v5x 0.14061 0.96547 -0.82486 ------- 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)= -3.1620 E(BOTTOM)= -3.223 E(TOP)= -3.101 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: -3.1608911 -3.1608911 -3.1608911 -3.1569089 -3.1459167 :EIG00006: -3.1459167 -3.1459167 -3.1422423 -3.1422423 -3.1408928 :EIG00011: -3.1408928 -3.1408928 -0.1814549 0.2046448 0.2046448 :EIG00016: 0.2046448 0.4030242 0.4030242 0.4030242 0.5093130 :EIG00021: 0.5093130 0.5093130 0.5365941 0.5565493 0.5565493 :EIG00026: 0.5729925 0.5729925 0.5729925 0.6170004 0.6170004 :EIG00031: 0.6170004 0.7204365 0.7204365 0.7204365 0.7307796 :EIG00036: 0.7307796 0.7847290 0.7847290 0.7847290 0.9733098 :EIG00041: 0.9733098 0.9733098 1.0148106 1.0148106 1.0596219 :EIG00046: 1.0596219 1.0596219 1.1728811 1.2529367 1.2529367 :EIG00051: 1.2529367 1.3937772 1.3937772 1.3937772 1.4904146 :EIG00056: 1.5381760 1.5426533 1.5426533 1.5426533 1.8748073 :EIG00061: 1.8748073 2.0495773 2.0495773 2.0495773 2.1077514 :EIG00066: 2.1496622 2.1496622 2.2020041 2.2020041 2.2020041 :EIG00071: 2.3174673 2.3174673 2.3174673 2.4748353 2.4748353 :EIG00076: 2.4748353 2.5108204 2.5108204 2.5434534 2.5434534 :EIG00081: 2.5434534 2.7227689 2.7227689 2.7227689 2.7765228 :EIG00086: 2.8884617 2.8884617 2.8884617 2.9033013 2.9310403 :EIG00091: 2.9310403 2.9310403 ******************************************************** :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 0.568257 0.598879 2.00000000 :BAN00027: 27 0.570881 0.623607 2.00000000 :BAN00028: 28 0.571760 0.624572 2.00000000 :BAN00029: 29 0.600099 0.682456 2.00000000 :BAN00030: 30 0.613255 0.683473 2.00000000 :BAN00031: 31 0.617000 0.688105 2.00000000 :BAN00032: 32 0.652805 0.720437 2.00000000 :BAN00033: 33 0.669943 0.720437 2.00000000 :BAN00034: 34 0.670512 0.729341 2.00000000 :BAN00035: 35 0.691350 0.736365 2.00000000 :BAN00036: 36 0.691790 0.739038 2.00000000 :BAN00037: 37 0.746306 0.785604 0.00000000 :BAN00038: 38 0.751466 0.787055 0.00000000 :BAN00039: 39 0.775973 0.882499 0.00000000 :BAN00040: 40 0.776522 0.973310 0.00000000 :BAN00041: 41 0.898292 1.152211 0.00000000 Energy to separate low and high energystates: -0.23145 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23904 :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 = 0.81610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1728 0.0240 2.1533 4.2917 0.0000 1.4242 2.5947 2.1539 0.0000 0.0000 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 5.9785 -3.1487 0.0001 -3.1468 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: 0.3469 0.2238 0.4665 0.3713 6.1727 0.6269 0.0239 0.5262 :VZZ001: EFG INSIDE SPHERE 1 = 2.748882 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7497 0.9166 0.1576 0.0137 0.3396 0.5770 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1524 0.0005 -3.1516 0.0004 -3.1505 0.0002 -3.1498 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: 0.7494 0.2192 0.9160 0.4303 0.1572 0.5665 0.0136 0.5985 :VZZ002: EFG INSIDE SPHERE 2 = -3.228721 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.402390268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5050386437 = 26.3355947487 sum_i Sigma_oo(i)*n(i)/2= 81.9829625991 *n/2= 82.0973101611 :EORB -1.0561084393 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.099 0.000 0.000 -103.099 :1S 001: 1S -513.048045212 Ry :2S 001: 2S -58.980733877 Ry :2PP001: 2P* -50.682246419 Ry :2P 001: 2P -49.764879887 Ry :3S 001: 3S -5.641661192 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.142 0.000 0.000 178.142 :1S 002: 1S -130.049386576 Ry :2S 002: 2S -9.057205385 Ry :2PP002: 2P* -5.858261479 Ry :2P 002: 2P -5.810772084 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252694 0.000000 14883.089072 14889.341766 :RTO002: 2 7.322754 0.000000 1886.294614 1893.617369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6696099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9907079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8362452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6972632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9884394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009732 :DIS : CHARGE DISTANCE ( 0.0022724 for atom 1 spin 1) 0.0016228 :BIG check (qbig,qrms,qtot) 0.757D-03 0.124D-02 0.162D-02 ****************************************************** * 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 6.63741 DISTAN 0.0002382 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0002862 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.1092 Expected 0.0370 Next 0.0257 All 1.1022 :INFO : Bounds 0.454D-01 0.200D+00 0.390D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 4.171 RED 1.109 PRED 0.037 NEXT 0.026 :INFO : DMIXM and Projections 0.454D-01 0.257D-01 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.197D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.108D-02 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6971303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.303 0.000 0.000 11.303 partial forces :FOR002: 2.ATOM 8.210 0.000 0.000 -8.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.526 6.526 6.526 partial forces :FCA002: 2.ATOM -4.740 -4.740 -4.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.525789744 6.525789744 6.525789744 partial forces :FGL002: 2.ATOM -4.740045457 -4.740045457 -4.740045457 partial forces ------- FeSi.scf0 -------- --------- :ITE072: 72. 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 = 0.64200E+00 :EFG001: EFG = 2.90795 *10**21 V / m**2 V20 TOT/SRF= 2.51836 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45397 0.00000 0.00000 -1.45397 0.00000 0.00000 0.00000 -1.45397 0.00000 0.00000 -1.45397 0.00000 0.00000 0.00000 2.90795 0.00000 0.00000 2.90795 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 = 0.38516E+00 :EFG002: EFG = -3.06626 *10**21 V / m**2 V20 TOT/SRF= -2.65546 0.05531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53313 0.00000 0.00000 1.53313 0.00000 0.00000 0.00000 1.53313 0.00000 0.00000 1.53313 0.00000 0.00000 0.00000 -3.06626 0.00000 0.00000 -3.06626 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 114.310 0.000 0.000 114.310 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.401 0.000 0.000 -186.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885422E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885422E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615210E-03 :DEN : DENSITY INTEGRALS = -5375.517247 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82486 v5,v5c,v5x 0.14061 0.96547 -0.82486 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1608390 -3.1608390 -3.1608390 -3.1568570 -3.1458608 :EIG00006: -3.1458608 -3.1458608 -3.1421867 -3.1421867 -3.1408373 :EIG00011: -3.1408373 -3.1408373 -0.1814613 0.2046396 0.2046396 :EIG00016: 0.2046396 0.4030321 0.4030321 0.4030321 0.5093320 :EIG00021: 0.5093320 0.5093320 0.5366267 0.5565750 0.5565750 :EIG00026: 0.5730303 0.5730303 0.5730303 0.6170290 0.6170290 :EIG00031: 0.6170290 0.7204784 0.7204784 0.7204784 0.7308294 :EIG00036: 0.7308294 0.7847716 0.7847716 0.7847716 0.9733216 :EIG00041: 0.9733216 0.9733216 1.0148281 1.0148281 1.0596408 :EIG00046: 1.0596408 1.0596408 1.1728881 1.2529497 1.2529497 :EIG00051: 1.2529497 1.3937720 1.3937720 1.3937720 1.4904131 :EIG00056: 1.5381788 1.5426510 1.5426510 1.5426510 1.8748034 :EIG00061: 1.8748034 2.0495719 2.0495719 2.0495719 2.1077520 :EIG00066: 2.1496540 2.1496540 2.2019938 2.2019938 2.2019938 :EIG00071: 2.3174649 2.3174649 2.3174649 2.4748352 2.4748352 :EIG00076: 2.4748352 2.5108101 2.5108101 2.5434556 2.5434556 :EIG00081: 2.5434556 2.7227708 2.7227708 2.7227708 2.7765176 :EIG00086: 2.8884686 2.8884686 2.8884686 2.9033011 2.9310374 :EIG00091: 2.9310374 2.9310374 ******************************************************** :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 0.568292 0.598909 2.00000000 :BAN00027: 27 0.570916 0.623646 2.00000000 :BAN00028: 28 0.571795 0.624611 2.00000000 :BAN00029: 29 0.600131 0.682500 2.00000000 :BAN00030: 30 0.613277 0.683517 2.00000000 :BAN00031: 31 0.617029 0.688149 2.00000000 :BAN00032: 32 0.652846 0.720478 2.00000000 :BAN00033: 33 0.669982 0.720478 2.00000000 :BAN00034: 34 0.670551 0.729390 2.00000000 :BAN00035: 35 0.691394 0.736410 2.00000000 :BAN00036: 36 0.691834 0.739081 2.00000000 :BAN00037: 37 0.746353 0.785642 0.00000000 :BAN00038: 38 0.751511 0.787091 0.00000000 :BAN00039: 39 0.776017 0.882526 0.00000000 :BAN00040: 40 0.776567 0.973322 0.00000000 :BAN00041: 41 0.898324 1.152204 0.00000000 Energy to separate low and high energystates: -0.23146 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23908 :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 = 0.81615 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1725 0.0240 2.1533 4.2917 0.0000 1.4242 2.5946 2.1537 0.0000 0.0000 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 5.9785 -3.1487 0.0001 -3.1467 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: 0.3469 0.2238 0.4665 0.3714 6.1724 0.6270 0.0239 0.5263 :VZZ001: EFG INSIDE SPHERE 1 = 2.748431 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7497 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1524 0.0005 -3.1515 0.0004 -3.1505 0.0002 -3.1498 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: 0.7494 0.2192 0.9161 0.4303 0.1573 0.5666 0.0136 0.5985 :VZZ002: EFG INSIDE SPHERE 2 = -3.228407 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.399926193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5050386437 = 26.3355947487 sum_i Sigma_oo(i)*n(i)/2= 81.9829625991 *n/2= 82.0973101611 :EORB -1.0561084393 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.036 0.000 0.000 -103.036 :1S 001: 1S -513.048068462 Ry :2S 001: 2S -58.980706233 Ry :2PP001: 2P* -50.682225104 Ry :2P 001: 2P -49.764858014 Ry :3S 001: 3S -5.641603878 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.182 0.000 0.000 178.182 :1S 002: 1S -130.049445271 Ry :2S 002: 2S -9.057246920 Ry :2PP002: 2P* -5.858304227 Ry :2P 002: 2P -5.810814768 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252661 0.000000 14883.089612 14889.342273 :RTO002: 2 7.323125 0.000000 1886.294806 1893.617931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6702046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9904231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8363813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6971305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008107 :DIS : CHARGE DISTANCE ( 0.0019071 for atom 1 spin 1) 0.0013589 :BIG check (qbig,qrms,qtot) 0.636D-03 0.104D-02 0.136D-02 ****************************************************** * 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 6.63729 DISTAN 0.0001912 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0002511 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.8410 Expected 0.0257 Next 0.0843 All 0.8752 :INFO : Bounds 0.518D-01 0.200D+00 0.119D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 0.841 PRED 0.026 NEXT 0.084 :INFO : DMIXM and Projections 0.518D-01 0.843D-01 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.182D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.812D-03 |PRATT|= 0.108D-02 ANGLE= 76.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6970308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.274 0.000 0.000 11.274 partial forces :FOR002: 2.ATOM 8.219 0.000 0.000 -8.219 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.509 6.509 6.509 partial forces :FCA002: 2.ATOM -4.745 -4.745 -4.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.509046587 6.509046587 6.509046587 partial forces :FGL002: 2.ATOM -4.745241609 -4.745241609 -4.745241609 partial forces ------- FeSi.scf0 -------- --------- :ITE073: 73. 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 = 0.64200E+00 :EFG001: EFG = 2.90691 *10**21 V / m**2 V20 TOT/SRF= 2.51746 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45345 0.00000 0.00000 -1.45345 0.00000 0.00000 0.00000 -1.45345 0.00000 0.00000 -1.45345 0.00000 0.00000 0.00000 2.90691 0.00000 0.00000 2.90691 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 = 0.38515E+00 :EFG002: EFG = -3.06608 *10**21 V / m**2 V20 TOT/SRF= -2.65531 0.05530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53304 0.00000 0.00000 1.53304 0.00000 0.00000 0.00000 1.53304 0.00000 0.00000 1.53304 0.00000 0.00000 0.00000 -3.06608 0.00000 0.00000 -3.06608 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 114.470 0.000 0.000 114.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.339 0.000 0.000 -186.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615820E-03 :DEN : DENSITY INTEGRALS = -5375.521183 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82486 v5,v5c,v5x 0.14061 0.96547 -0.82486 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1608108 -3.1608108 -3.1608108 -3.1568287 -3.1458334 :EIG00006: -3.1458334 -3.1458334 -3.1421591 -3.1421591 -3.1408096 :EIG00011: -3.1408096 -3.1408096 -0.1814653 0.2046368 0.2046368 :EIG00016: 0.2046368 0.4030334 0.4030334 0.4030334 0.5093406 :EIG00021: 0.5093406 0.5093406 0.5366408 0.5565858 0.5565858 :EIG00026: 0.5730457 0.5730457 0.5730457 0.6170406 0.6170406 :EIG00031: 0.6170406 0.7204967 0.7204967 0.7204967 0.7308507 :EIG00036: 0.7308507 0.7847918 0.7847918 0.7847918 0.9733293 :EIG00041: 0.9733293 0.9733293 1.0148373 1.0148373 1.0596494 :EIG00046: 1.0596494 1.0596494 1.1728904 1.2529524 1.2529524 :EIG00051: 1.2529524 1.3937682 1.3937682 1.3937682 1.4904128 :EIG00056: 1.5381780 1.5426509 1.5426509 1.5426509 1.8748002 :EIG00061: 1.8748002 2.0495697 2.0495697 2.0495697 2.1077518 :EIG00066: 2.1496496 2.1496496 2.2019894 2.2019894 2.2019894 :EIG00071: 2.3174625 2.3174625 2.3174625 2.4748328 2.4748328 :EIG00076: 2.4748328 2.5108050 2.5108050 2.5434543 2.5434543 :EIG00081: 2.5434543 2.7227699 2.7227699 2.7227699 2.7765141 :EIG00086: 2.8884711 2.8884711 2.8884711 2.9033002 2.9310363 :EIG00091: 2.9310363 2.9310363 ******************************************************** :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 0.568307 0.598921 2.00000000 :BAN00027: 27 0.570931 0.623663 2.00000000 :BAN00028: 28 0.571809 0.624627 2.00000000 :BAN00029: 29 0.600144 0.682518 2.00000000 :BAN00030: 30 0.613286 0.683536 2.00000000 :BAN00031: 31 0.617041 0.688168 2.00000000 :BAN00032: 32 0.652865 0.720497 2.00000000 :BAN00033: 33 0.669999 0.720497 2.00000000 :BAN00034: 34 0.670569 0.729411 2.00000000 :BAN00035: 35 0.691415 0.736430 2.00000000 :BAN00036: 36 0.691854 0.739101 2.00000000 :BAN00037: 37 0.746375 0.785659 0.00000000 :BAN00038: 38 0.751531 0.787108 0.00000000 :BAN00039: 39 0.776038 0.882540 0.00000000 :BAN00040: 40 0.776588 0.973329 0.00000000 :BAN00041: 41 0.898339 1.152201 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23910 :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 = 0.81617 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1723 0.0240 2.1533 4.2917 0.0000 1.4241 2.5945 2.1537 0.0000 0.0000 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 5.9785 -3.1486 0.0001 -3.1467 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: 0.3469 0.2238 0.4666 0.3714 6.1722 0.6270 0.0239 0.5263 :VZZ001: EFG INSIDE SPHERE 1 = 2.748669 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: 0.7497 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1523 0.0005 -3.1515 0.0004 -3.1504 0.0002 -3.1498 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: 0.7494 0.2193 0.9162 0.4303 0.1573 0.5666 0.0136 0.5985 :VZZ002: EFG INSIDE SPHERE 2 = -3.228306 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.398782613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5050386437 = 26.3355947487 sum_i Sigma_oo(i)*n(i)/2= 81.9829625991 *n/2= 82.0973101611 :EORB -1.0561084393 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.177 0.000 0.000 -103.177 :1S 001: 1S -513.047974208 Ry :2S 001: 2S -58.980643094 Ry :2PP001: 2P* -50.682157913 Ry :2P 001: 2P -49.764791184 Ry :3S 001: 3S -5.641574877 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.125 0.000 0.000 178.125 :1S 002: 1S -130.049445437 Ry :2S 002: 2S -9.057255549 Ry :2PP002: 2P* -5.858312210 Ry :2P 002: 2P -5.810822777 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252704 0.000000 14883.088872 14889.341575 :RTO002: 2 7.323273 0.000000 1886.294708 1893.617981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6704989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6970306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007366 :DIS : CHARGE DISTANCE ( 0.0017666 for atom 1 spin 1) 0.0012516 :BIG check (qbig,qrms,qtot) 0.589D-03 0.957D-03 0.125D-02 ****************************************************** * 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 6.63733 DISTAN 0.0001745 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0002295 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9133 Expected 0.0843 Next 0.0911 All 0.9136 :INFO : Bounds 0.567D-01 0.200D+00 0.110D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.255 RED 0.913 PRED 0.084 NEXT 0.091 :INFO : DMIXM and Projections 0.567D-01 0.911D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.184D-03 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.460D-03 |PRATT|= 0.108D-02 ANGLE= 80.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6969715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.293 0.000 0.000 11.293 partial forces :FOR002: 2.ATOM 8.214 0.000 0.000 -8.214 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.520 6.520 6.520 partial forces :FCA002: 2.ATOM -4.742 -4.742 -4.742 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.520016242 6.520016242 6.520016242 partial forces :FGL002: 2.ATOM -4.742354858 -4.742354858 -4.742354858 partial forces ------- FeSi.scf0 -------- --------- :ITE074: 74. 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 = 0.64200E+00 :EFG001: EFG = 2.90626 *10**21 V / m**2 V20 TOT/SRF= 2.51689 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45313 0.00000 0.00000 -1.45313 0.00000 0.00000 0.00000 -1.45313 0.00000 0.00000 -1.45313 0.00000 0.00000 0.00000 2.90626 0.00000 0.00000 2.90626 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 = 0.38515E+00 :EFG002: EFG = -3.06599 *10**21 V / m**2 V20 TOT/SRF= -2.65522 0.05531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53299 0.00000 0.00000 1.53299 0.00000 0.00000 0.00000 1.53299 0.00000 0.00000 1.53299 0.00000 0.00000 0.00000 -3.06599 0.00000 0.00000 -3.06599 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 114.550 0.000 0.000 114.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.312 0.000 0.000 -186.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3616064E-03 :DEN : DENSITY INTEGRALS = -5375.523557 (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 -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERY:v0,v0c,v0x -0.84024 0.00000 -0.84024 v5,v5c,v5x -0.84024 0.00000 -0.84024 :VZERX:v0,v0c,v0x 0.14061 0.96547 -0.82486 v5,v5c,v5x 0.14061 0.96547 -0.82486 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1607960 -3.1607960 -3.1607960 -3.1568138 -3.1458201 :EIG00006: -3.1458201 -3.1458201 -3.1421458 -3.1421458 -3.1407963 :EIG00011: -3.1407963 -3.1407963 -0.1814669 0.2046360 0.2046360 :EIG00016: 0.2046360 0.4030338 0.4030338 0.4030338 0.5093450 :EIG00021: 0.5093450 0.5093450 0.5366476 0.5565912 0.5565912 :EIG00026: 0.5730526 0.5730526 0.5730526 0.6170459 0.6170459 :EIG00031: 0.6170459 0.7205057 0.7205057 0.7205057 0.7308606 :EIG00036: 0.7308606 0.7848020 0.7848020 0.7848020 0.9733341 :EIG00041: 0.9733341 0.9733341 1.0148423 1.0148423 1.0596539 :EIG00046: 1.0596539 1.0596539 1.1728916 1.2529533 1.2529533 :EIG00051: 1.2529533 1.3937667 1.3937667 1.3937667 1.4904133 :EIG00056: 1.5381775 1.5426516 1.5426516 1.5426516 1.8747988 :EIG00061: 1.8747988 2.0495693 2.0495693 2.0495693 2.1077521 :EIG00066: 2.1496480 2.1496480 2.2019881 2.2019881 2.2019881 :EIG00071: 2.3174616 2.3174616 2.3174616 2.4748316 2.4748316 :EIG00076: 2.4748316 2.5108032 2.5108032 2.5434536 2.5434536 :EIG00081: 2.5434536 2.7227697 2.7227697 2.7227697 2.7765125 :EIG00086: 2.8884723 2.8884723 2.8884723 2.9032999 2.9310363 :EIG00091: 2.9310363 2.9310363 ******************************************************** :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 0.568314 0.598927 2.00000000 :BAN00027: 27 0.570938 0.623671 2.00000000 :BAN00028: 28 0.571816 0.624636 2.00000000 :BAN00029: 29 0.600150 0.682527 2.00000000 :BAN00030: 30 0.613291 0.683544 2.00000000 :BAN00031: 31 0.617046 0.688177 2.00000000 :BAN00032: 32 0.652873 0.720506 2.00000000 :BAN00033: 33 0.670007 0.720506 2.00000000 :BAN00034: 34 0.670577 0.729421 2.00000000 :BAN00035: 35 0.691424 0.736439 2.00000000 :BAN00036: 36 0.691863 0.739111 2.00000000 :BAN00037: 37 0.746386 0.785668 0.00000000 :BAN00038: 38 0.751542 0.787117 0.00000000 :BAN00039: 39 0.776048 0.882547 0.00000000 :BAN00040: 40 0.776598 0.973334 0.00000000 :BAN00041: 41 0.898347 1.152201 0.00000000 Energy to separate low and high energystates: -0.23147 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23911 :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 = 0.81618 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1722 0.0240 2.1533 4.2917 0.0000 1.4241 2.5945 2.1536 0.0000 0.0000 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 5.9785 -3.1486 0.0001 -3.1467 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: 0.3469 0.2238 0.4666 0.3714 6.1722 0.6270 0.0239 0.5263 :VZZ001: EFG INSIDE SPHERE 1 = 2.749015 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7497 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1523 0.0005 -3.1515 0.0004 -3.1504 0.0002 -3.1498 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: 0.7494 0.2193 0.9162 0.4303 0.1573 0.5666 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.228283 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.398219673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5050386437 = 26.3355947487 sum_i Sigma_oo(i)*n(i)/2= 81.9829625991 *n/2= 82.0973101611 :EORB -1.0561084393 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.239 0.000 0.000 -103.239 :1S 001: 1S -513.047919265 Ry :2S 001: 2S -58.980607173 Ry :2PP001: 2P* -50.682119496 Ry :2P 001: 2P -49.764752989 Ry :3S 001: 3S -5.641560355 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.101 0.000 0.000 178.101 :1S 002: 1S -130.049438566 Ry :2S 002: 2S -9.057255467 Ry :2PP002: 2P* -5.858311628 Ry :2P 002: 2P -5.810822217 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252737 0.000000 14883.088417 14889.341154 :RTO002: 2 7.323331 0.000000 1886.294632 1893.617963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6706421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6969712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9885652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007066 :DIS : CHARGE DISTANCE ( 0.0017011 for atom 1 spin 1) 0.0012038 :BIG check (qbig,qrms,qtot) 0.567D-03 0.921D-03 0.120D-02 ****************************************************** * 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 6.63737 DISTAN 0.0001689 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0002191 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9614 Expected 0.0911 Next 0.0868 All 0.9553 :INFO : Bounds 0.594D-01 0.200D+00 0.115D+01 0.594D-01 :DIRM : MEMORY 8/8 RESCALE 4.324 RED 0.961 PRED 0.091 NEXT 0.087 :INFO : DMIXM and Projections 0.594D-01 0.868D-01 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.190D-03 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.108D-02 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6964696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724784 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.311 0.000 0.000 11.311 partial forces :FOR002: 2.ATOM 8.211 0.000 0.000 -8.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.530 6.530 6.530 partial forces :FCA002: 2.ATOM -4.741 -4.741 -4.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.530408546 6.530408546 6.530408546 partial forces :FGL002: 2.ATOM -4.740622807 -4.740622807 -4.740622807 partial forces ------- FeSi.scf0 -------- --------- :ITE075: 75. 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 = 0.64200E+00 :EFG001: EFG = 2.90837 *10**21 V / m**2 V20 TOT/SRF= 2.51872 0.10918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45418 0.00000 0.00000 -1.45418 0.00000 0.00000 0.00000 -1.45418 0.00000 0.00000 -1.45418 0.00000 0.00000 0.00000 2.90837 0.00000 0.00000 2.90837 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 = 0.38511E+00 :EFG002: EFG = -3.06666 *10**21 V / m**2 V20 TOT/SRF= -2.65581 0.05528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53333 0.00000 0.00000 1.53333 0.00000 0.00000 0.00000 1.53333 0.00000 0.00000 1.53333 0.00000 0.00000 0.00000 -3.06666 0.00000 0.00000 -3.06666 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 114.577 0.000 0.000 114.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.401 0.000 0.000 -186.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615645E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615645E-03 :DEN : DENSITY INTEGRALS = -5375.536424 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14060 0.96545 -0.82485 v5,v5c,v5x 0.14060 0.96545 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1606442 -3.1606442 -3.1606442 -3.1566615 -3.1456676 :EIG00006: -3.1456676 -3.1456676 -3.1419929 -3.1419929 -3.1406433 :EIG00011: -3.1406433 -3.1406433 -0.1814828 0.2046264 0.2046264 :EIG00016: 0.2046264 0.4030498 0.4030498 0.4030498 0.5093961 :EIG00021: 0.5093961 0.5093961 0.5367310 0.5566576 0.5566576 :EIG00026: 0.5731452 0.5731452 0.5731452 0.6171167 0.6171167 :EIG00031: 0.6171167 0.7206151 0.7206151 0.7206151 0.7309877 :EIG00036: 0.7309877 0.7849175 0.7849175 0.7849175 0.9733763 :EIG00041: 0.9733763 0.9733763 1.0148948 1.0148948 1.0597065 :EIG00046: 1.0597065 1.0597065 1.1729096 1.2529806 1.2529806 :EIG00051: 1.2529806 1.3937538 1.3937538 1.3937538 1.4904147 :EIG00056: 1.5381812 1.5426531 1.5426531 1.5426531 1.8747889 :EIG00061: 1.8747889 2.0495609 2.0495609 2.0495609 2.1077551 :EIG00066: 2.1496300 2.1496300 2.2019677 2.2019677 2.2019677 :EIG00071: 2.3174557 2.3174557 2.3174557 2.4748274 2.4748274 :EIG00076: 2.4748274 2.5107809 2.5107809 2.5434564 2.5434564 :EIG00081: 2.5434564 2.7227747 2.7227747 2.7227747 2.7764982 :EIG00086: 2.8884895 2.8884895 2.8884895 2.9033000 2.9310332 :EIG00091: 2.9310332 2.9310332 ******************************************************** :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 0.568404 0.599001 2.00000000 :BAN00027: 27 0.571026 0.623771 2.00000000 :BAN00028: 28 0.571905 0.624736 2.00000000 :BAN00029: 29 0.600229 0.682639 2.00000000 :BAN00030: 30 0.613347 0.683657 2.00000000 :BAN00031: 31 0.617117 0.688290 2.00000000 :BAN00032: 32 0.652981 0.720615 2.00000000 :BAN00033: 33 0.670108 0.720615 2.00000000 :BAN00034: 34 0.670678 0.729548 2.00000000 :BAN00035: 35 0.691541 0.736555 2.00000000 :BAN00036: 36 0.691978 0.739226 2.00000000 :BAN00037: 37 0.746512 0.785768 0.00000000 :BAN00038: 38 0.751660 0.787216 0.00000000 :BAN00039: 39 0.776167 0.882623 0.00000000 :BAN00040: 40 0.776716 0.973376 0.00000000 :BAN00041: 41 0.898435 1.152191 0.00000000 Energy to separate low and high energystates: -0.23148 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23923 :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 = 0.81630 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1715 0.0240 2.1534 4.2917 0.0000 1.4240 2.5942 2.1533 0.0000 0.0000 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 -3.1485 0.0001 -3.1465 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: 0.3469 0.2239 0.4666 0.3714 6.1714 0.6271 0.0240 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.749457 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5773 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1522 0.0005 -3.1513 0.0004 -3.1503 0.0002 -3.1496 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: 0.7495 0.2193 0.9164 0.4304 0.1573 0.5667 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.227722 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.391596572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.5050386437 = 26.3355947487 sum_i Sigma_oo(i)*n(i)/2= 81.9829625991 *n/2= 82.0973101611 :EORB -1.0561084393 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.221 0.000 0.000 -103.221 :1S 001: 1S -513.047741208 Ry :2S 001: 2S -58.980412517 Ry :2PP001: 2P* -50.681926292 Ry :2P 001: 2P -49.764559670 Ry :3S 001: 3S -5.641401479 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.181 0.000 0.000 178.181 :1S 002: 1S -130.049499422 Ry :2S 002: 2S -9.057315614 Ry :2PP002: 2P* -5.858371792 Ry :2P 002: 2P -5.810882368 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252841 0.000000 14883.087519 14889.340361 :RTO002: 2 7.324160 0.000000 1886.294634 1893.618794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6722565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9894958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6964697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003283 :DIS : CHARGE DISTANCE ( 0.0008309 for atom 1 spin 1) 0.0005796 :BIG check (qbig,qrms,qtot) 0.277D-03 0.447D-03 0.580D-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 6.63733 DISTAN 0.0000809 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001035 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.4757 Expected 0.0868 Next 0.1707 All 0.4728 :INFO : Bounds 0.119D+00 0.200D+00 0.586D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 4.394 RED 0.476 PRED 0.087 NEXT 0.171 :INFO : DMIXM and Projections 0.119D+00 0.171D+00 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.185D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.102D-02 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6961215 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.356 0.000 0.000 11.356 partial forces :FOR002: 2.ATOM 8.220 0.000 0.000 -8.220 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.556 6.556 6.556 partial forces :FCA002: 2.ATOM -4.746 -4.746 -4.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.556389307 6.556389307 6.556389307 partial forces :FGL002: 2.ATOM -4.745818959 -4.745818959 -4.745818959 partial forces ------- FeSi.scf0 -------- --------- :ITE076: 76. 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 = 0.64200E+00 :EFG001: EFG = 2.90936 *10**21 V / m**2 V20 TOT/SRF= 2.51958 0.10919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45468 0.00000 0.00000 -1.45468 0.00000 0.00000 0.00000 -1.45468 0.00000 0.00000 -1.45468 0.00000 0.00000 0.00000 2.90936 0.00000 0.00000 2.90936 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 = 0.38507E+00 :EFG002: EFG = -3.06705 *10**21 V / m**2 V20 TOT/SRF= -2.65614 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53353 0.00000 0.00000 1.53353 0.00000 0.00000 0.00000 1.53353 0.00000 0.00000 1.53353 0.00000 0.00000 0.00000 -3.06705 0.00000 0.00000 -3.06705 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 114.521 0.000 0.000 114.521 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.475 0.000 0.000 -186.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615172E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615172E-03 :DEN : DENSITY INTEGRALS = -5375.545493 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82484 v5,v5c,v5x 0.14059 0.96544 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1605252 -3.1605252 -3.1605252 -3.1565421 -3.1455481 :EIG00006: -3.1455481 -3.1455481 -3.1418731 -3.1418731 -3.1405233 :EIG00011: -3.1405233 -3.1405233 -0.1814950 0.2046188 0.2046188 :EIG00016: 0.2046188 0.4030633 0.4030633 0.4030633 0.5094366 :EIG00021: 0.5094366 0.5094366 0.5367976 0.5567105 0.5567105 :EIG00026: 0.5732191 0.5732191 0.5732191 0.6171731 0.6171731 :EIG00031: 0.6171731 0.7207016 0.7207016 0.7207016 0.7310882 :EIG00036: 0.7310882 0.7850085 0.7850085 0.7850085 0.9734089 :EIG00041: 0.9734089 0.9734089 1.0149359 1.0149359 1.0597479 :EIG00046: 1.0597479 1.0597479 1.1729245 1.2530034 1.2530034 :EIG00051: 1.2530034 1.3937440 1.3937440 1.3937440 1.4904155 :EIG00056: 1.5381851 1.5426540 1.5426540 1.5426540 1.8747816 :EIG00061: 1.8747816 2.0495542 2.0495542 2.0495542 2.1077580 :EIG00066: 2.1496160 2.1496160 2.2019513 2.2019513 2.2019513 :EIG00071: 2.3174516 2.3174516 2.3174516 2.4748251 2.4748251 :EIG00076: 2.4748251 2.5107634 2.5107634 2.5434595 2.5434595 :EIG00081: 2.5434595 2.7227792 2.7227792 2.7227792 2.7764879 :EIG00086: 2.8885038 2.8885038 2.8885038 2.9033010 2.9310309 :EIG00091: 2.9310309 2.9310309 ******************************************************** :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 0.568475 0.599060 2.00000000 :BAN00027: 27 0.571096 0.623851 2.00000000 :BAN00028: 28 0.571976 0.624815 2.00000000 :BAN00029: 29 0.600292 0.682727 2.00000000 :BAN00030: 30 0.613392 0.683745 2.00000000 :BAN00031: 31 0.617173 0.688380 2.00000000 :BAN00032: 32 0.653065 0.720702 2.00000000 :BAN00033: 33 0.670187 0.720702 2.00000000 :BAN00034: 34 0.670759 0.729649 2.00000000 :BAN00035: 35 0.691633 0.736647 2.00000000 :BAN00036: 36 0.692069 0.739316 2.00000000 :BAN00037: 37 0.746611 0.785847 0.00000000 :BAN00038: 38 0.751754 0.787293 0.00000000 :BAN00039: 39 0.776261 0.882683 0.00000000 :BAN00040: 40 0.776810 0.973409 0.00000000 :BAN00041: 41 0.898505 1.152182 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23932 :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 = 0.81616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991569 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1719 0.0240 2.1533 4.2916 0.0000 1.4241 2.5937 2.1541 0.0000 0.0000 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 -3.1484 0.0001 -3.1464 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: 0.3469 0.2240 0.4665 0.3715 6.1719 0.6271 0.0239 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.722491 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9168 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1521 0.0005 -3.1512 0.0004 -3.1501 0.0002 -3.1495 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: 0.7495 0.2193 0.9163 0.4305 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.229222 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.386120421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4887558548 = 26.3326349237 sum_i Sigma_oo(i)*n(i)/2= 81.9663425666 *n/2= 82.0803757575 :EORB -1.05591686808 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.152 0.000 0.000 -103.152 :1S 001: 1S -513.047629357 Ry :2S 001: 2S -58.980271819 Ry :2PP001: 2P* -50.681788705 Ry :2P 001: 2P -49.764421818 Ry :3S 001: 3S -5.641276971 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.246 0.000 0.000 178.246 :1S 002: 1S -130.049564982 Ry :2S 002: 2S -9.057370517 Ry :2PP002: 2P* -5.858427434 Ry :2P 002: 2P -5.810937965 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252223 0.000000 14883.087043 14889.339266 :RTO002: 2 7.324132 0.000000 1886.294746 1893.618878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6712596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9898487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6961220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003871 :DIS : CHARGE DISTANCE ( 0.0010683 for atom 1 spin 1) 0.0007277 :BIG check (qbig,qrms,qtot) 0.356D-03 0.568D-03 0.728D-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 6.63723 DISTAN 0.0000934 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001357 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.2353 Expected 0.1707 Next 0.1299 All 1.3055 :INFO : Bounds 0.910D-01 0.200D+00 0.770D+00 0.910D-01 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 1.235 PRED 0.171 NEXT 0.130 :INFO : DMIXM and Projections 0.910D-01 0.130D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.167D-03 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.890D-03 |PRATT|= 0.102D-02 ANGLE= 146.5 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6963765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.369 0.000 0.000 11.369 partial forces :FOR002: 2.ATOM 8.229 0.000 0.000 -8.229 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.564 6.564 6.564 partial forces :FCA002: 2.ATOM -4.751 -4.751 -4.751 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.563894860 6.563894860 6.563894860 partial forces :FGL002: 2.ATOM -4.751015112 -4.751015112 -4.751015112 partial forces ------- FeSi.scf0 -------- --------- :ITE077: 77. 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 = 0.64200E+00 :EFG001: EFG = 2.90957 *10**21 V / m**2 V20 TOT/SRF= 2.51976 0.10919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45479 0.00000 0.00000 -1.45479 0.00000 0.00000 0.00000 -1.45479 0.00000 0.00000 -1.45479 0.00000 0.00000 0.00000 2.90957 0.00000 0.00000 2.90957 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 = 0.38510E+00 :EFG002: EFG = -3.06686 *10**21 V / m**2 V20 TOT/SRF= -2.65597 0.05527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53343 0.00000 0.00000 1.53343 0.00000 0.00000 0.00000 1.53343 0.00000 0.00000 1.53343 0.00000 0.00000 0.00000 -3.06686 0.00000 0.00000 -3.06686 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 114.481 0.000 0.000 114.481 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.471 0.000 0.000 -186.471 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615196E-03 :DEN : DENSITY INTEGRALS = -5375.538542 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14060 0.96544 -0.82485 v5,v5c,v5x 0.14060 0.96544 -0.82485 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1606108 -3.1606108 -3.1606108 -3.1566280 -3.1456321 :EIG00006: -3.1456321 -3.1456321 -3.1419573 -3.1419573 -3.1406076 :EIG00011: -3.1406076 -3.1406076 -0.1814860 0.2046245 0.2046245 :EIG00016: 0.2046245 0.4030544 0.4030544 0.4030544 0.5094076 :EIG00021: 0.5094076 0.5094076 0.5367503 0.5566733 0.5566733 :EIG00026: 0.5731676 0.5731676 0.5731676 0.6171339 0.6171339 :EIG00031: 0.6171339 0.7206409 0.7206409 0.7206409 0.7310183 :EIG00036: 0.7310183 0.7849439 0.7849439 0.7849439 0.9733855 :EIG00041: 0.9733855 0.9733855 1.0149070 1.0149070 1.0597193 :EIG00046: 1.0597193 1.0597193 1.1729144 1.2529883 1.2529883 :EIG00051: 1.2529883 1.3937515 1.3937515 1.3937515 1.4904148 :EIG00056: 1.5381829 1.5426536 1.5426536 1.5426536 1.8747874 :EIG00061: 1.8747874 2.0495592 2.0495592 2.0495592 2.1077558 :EIG00066: 2.1496263 2.1496263 2.2019630 2.2019630 2.2019630 :EIG00071: 2.3174551 2.3174551 2.3174552 2.4748275 2.4748275 :EIG00076: 2.4748275 2.5107762 2.5107762 2.5434582 2.5434582 :EIG00081: 2.5434582 2.7227768 2.7227768 2.7227768 2.7764959 :EIG00086: 2.8884938 2.8884938 2.8884938 2.9033003 2.9310326 :EIG00091: 2.9310326 2.9310326 ******************************************************** :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 0.568425 0.599019 2.00000000 :BAN00027: 27 0.571047 0.623795 2.00000000 :BAN00028: 28 0.571927 0.624759 2.00000000 :BAN00029: 29 0.600248 0.682666 2.00000000 :BAN00030: 30 0.613361 0.683684 2.00000000 :BAN00031: 31 0.617134 0.688317 2.00000000 :BAN00032: 32 0.653006 0.720641 2.00000000 :BAN00033: 33 0.670131 0.720641 2.00000000 :BAN00034: 34 0.670702 0.729579 2.00000000 :BAN00035: 35 0.691567 0.736583 2.00000000 :BAN00036: 36 0.692005 0.739252 2.00000000 :BAN00037: 37 0.746541 0.785791 0.00000000 :BAN00038: 38 0.751688 0.787238 0.00000000 :BAN00039: 39 0.776195 0.882641 0.00000000 :BAN00040: 40 0.776744 0.973385 0.00000000 :BAN00041: 41 0.898456 1.152188 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23925 :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 = 0.81609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991979 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4449 6.1724 0.0240 2.1533 4.2916 0.0000 1.4242 2.5939 2.1543 0.0000 0.0000 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 -3.1484 0.0001 -3.1465 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: 0.3469 0.2239 0.4665 0.3715 6.1723 0.6270 0.0239 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.721871 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840426 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1521 0.0005 -3.1513 0.0004 -3.1502 0.0002 -3.1496 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: 0.7495 0.2192 0.9162 0.4304 0.1573 0.5667 0.0136 0.5986 :VZZ002: EFG INSIDE SPHERE 2 = -3.229546 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.389801409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4887558548 = 26.3326349237 sum_i Sigma_oo(i)*n(i)/2= 81.9663425666 *n/2= 82.0803757575 :EORB -1.05591686808 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.129 0.000 0.000 -103.129 :1S 001: 1S -513.047728290 Ry :2S 001: 2S -58.980379920 Ry :2PP001: 2P* -50.681896016 Ry :2P 001: 2P -49.764529192 Ry :3S 001: 3S -5.641365133 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.243 0.000 0.000 178.243 :1S 002: 1S -130.049524023 Ry :2S 002: 2S -9.057332845 Ry :2PP002: 2P* -5.858389560 Ry :2P 002: 2P -5.810900109 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252174 0.000000 14883.087556 14889.339730 :RTO002: 2 7.323659 0.000000 1886.294712 1893.618371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6703626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6963762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9887820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006039 :DIS : CHARGE DISTANCE ( 0.0015500 for atom 1 spin 1) 0.0010769 :BIG check (qbig,qrms,qtot) 0.517D-03 0.832D-03 0.108D-02 ****************************************************** * 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 6.63727 DISTAN 0.0001416 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001995 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.4934 Expected 0.1299 Next 0.0574 All 1.4720 :INFO : Bounds 0.618D-01 0.200D+00 0.174D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 4.953 RED 1.493 PRED 0.130 NEXT 0.057 :INFO : DMIXM and Projections 0.618D-01 0.574D-01 :DIRP : |BROYD|= 0.354D-03 |PRATT|= 0.190D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.197D-02 |PRATT|= 0.102D-02 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6960660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.724055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.352 0.000 0.000 11.352 partial forces :FOR002: 2.ATOM 8.228 0.000 0.000 -8.228 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.554 6.554 6.554 partial forces :FCA002: 2.ATOM -4.750 -4.750 -4.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.554079906 6.554079906 6.554079906 partial forces :FGL002: 2.ATOM -4.750437761 -4.750437761 -4.750437761 partial forces ------- FeSi.scf0 -------- --------- :ITE078: 78. 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 = 0.64200E+00 :EFG001: EFG = 2.90644 *10**21 V / m**2 V20 TOT/SRF= 2.51705 0.10918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45322 0.00000 0.00000 -1.45322 0.00000 0.00000 0.00000 -1.45322 0.00000 0.00000 -1.45322 0.00000 0.00000 0.00000 2.90644 0.00000 0.00000 2.90644 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 = 0.38506E+00 :EFG002: EFG = -3.06694 *10**21 V / m**2 V20 TOT/SRF= -2.65605 0.05523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53347 0.00000 0.00000 1.53347 0.00000 0.00000 0.00000 1.53347 0.00000 0.00000 1.53347 0.00000 0.00000 0.00000 -3.06694 0.00000 0.00000 -3.06694 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 114.432 0.000 0.000 114.432 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.429 0.000 0.000 -186.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615027E-03 :DEN : DENSITY INTEGRALS = -5375.546766 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604730 -3.1604730 -3.1604730 -3.1564897 -3.1455025 :EIG00006: -3.1455025 -3.1455025 -3.1418273 -3.1418273 -3.1404775 :EIG00011: -3.1404775 -3.1404775 -0.1814992 0.2046154 0.2046154 :EIG00016: 0.2046154 0.4030706 0.4030706 0.4030706 0.5094560 :EIG00021: 0.5094560 0.5094560 0.5368291 0.5567340 0.5567340 :EIG00026: 0.5732507 0.5732507 0.5732507 0.6171969 0.6171969 :EIG00031: 0.6171969 0.7207376 0.7207376 0.7207376 0.7311277 :EIG00036: 0.7311277 0.7850475 0.7850475 0.7850475 0.9734221 :EIG00041: 0.9734221 0.9734221 1.0149521 1.0149521 1.0597630 :EIG00046: 1.0597630 1.0597630 1.1729317 1.2530148 1.2530148 :EIG00051: 1.2530148 1.3937405 1.3937405 1.3937405 1.4904164 :EIG00056: 1.5381884 1.5426528 1.5426528 1.5426528 1.8747789 :EIG00061: 1.8747789 2.0495511 2.0495511 2.0495511 2.1077619 :EIG00066: 2.1496103 2.1496103 2.2019439 2.2019439 2.2019439 :EIG00071: 2.3174502 2.3174502 2.3174502 2.4748257 2.4748257 :EIG00076: 2.4748257 2.5107556 2.5107556 2.5434619 2.5434619 :EIG00081: 2.5434619 2.7227815 2.7227815 2.7227815 2.7764841 :EIG00086: 2.8885115 2.8885115 2.8885115 2.9033043 2.9310307 :EIG00091: 2.9310307 2.9310307 ******************************************************** :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 0.568506 0.599085 2.00000000 :BAN00027: 27 0.571126 0.623886 2.00000000 :BAN00028: 28 0.572006 0.624850 2.00000000 :BAN00029: 29 0.600318 0.682762 2.00000000 :BAN00030: 30 0.613412 0.683781 2.00000000 :BAN00031: 31 0.617197 0.688417 2.00000000 :BAN00032: 32 0.653102 0.720738 2.00000000 :BAN00033: 33 0.670221 0.720738 2.00000000 :BAN00034: 34 0.670793 0.729688 2.00000000 :BAN00035: 35 0.691673 0.736684 2.00000000 :BAN00036: 36 0.692108 0.739354 2.00000000 :BAN00037: 37 0.746653 0.785880 0.00000000 :BAN00038: 38 0.751794 0.787327 0.00000000 :BAN00039: 39 0.776300 0.882708 0.00000000 :BAN00040: 40 0.776849 0.973422 0.00000000 :BAN00041: 41 0.898532 1.152178 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23935 :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 = 0.81620 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1717 0.0240 2.1533 4.2916 0.0000 1.4241 2.5937 2.1540 0.0000 0.0000 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 -3.1483 0.0001 -3.1463 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: 0.3469 0.2240 0.4665 0.3715 6.1716 0.6271 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.723880 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1511 0.0004 -3.1501 0.0002 -3.1494 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: 0.7495 0.2193 0.9164 0.4305 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.228991 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.383948270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4887558548 = 26.3326349237 sum_i Sigma_oo(i)*n(i)/2= 81.9663425666 *n/2= 82.0803757575 :EORB -1.05591686808 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.098 0.000 0.000 -103.098 :1S 001: 1S -513.047651220 Ry :2S 001: 2S -58.980245882 Ry :2PP001: 2P* -50.681768587 Ry :2P 001: 2P -49.764401190 Ry :3S 001: 3S -5.641227370 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.204 0.000 0.000 178.204 :1S 002: 1S -130.049624916 Ry :2S 002: 2S -9.057408900 Ry :2PP002: 2P* -5.858467333 Ry :2P 002: 2P -5.810977787 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252192 0.000000 14883.087442 14889.339634 :RTO002: 2 7.324450 0.000000 1886.294989 1893.619438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6960665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002483 :DIS : CHARGE DISTANCE ( 0.0007613 for atom 1 spin 1) 0.0005048 :BIG check (qbig,qrms,qtot) 0.254D-03 0.400D-03 0.505D-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 6.63709 DISTAN 0.0000665 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000982 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.4809 Expected 0.0574 Next 0.0997 All 0.4912 :INFO : Bounds 0.124D+00 0.200D+00 0.100D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 4.964 RED 0.481 PRED 0.057 NEXT 0.100 :INFO : DMIXM and Projections 0.124D+00 0.997D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.178D-03 ANGLE= 115.0 DEGREES :DIRB : |BROYD|= 0.706D-03 |PRATT|= 0.100D-02 ANGLE= 105.8 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6962357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.334 0.000 0.000 11.334 partial forces :FOR002: 2.ATOM 8.225 0.000 0.000 -8.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.544 6.544 6.544 partial forces :FCA002: 2.ATOM -4.749 -4.749 -4.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.543687602 6.543687602 6.543687602 partial forces :FGL002: 2.ATOM -4.748705711 -4.748705711 -4.748705711 partial forces ------- FeSi.scf0 -------- --------- :ITE079: 79. 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 = 0.64200E+00 :EFG001: EFG = 2.90325 *10**21 V / m**2 V20 TOT/SRF= 2.51429 0.10917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45162 0.00000 0.00000 -1.45162 0.00000 0.00000 0.00000 -1.45162 0.00000 0.00000 -1.45162 0.00000 0.00000 0.00000 2.90325 0.00000 0.00000 2.90325 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 = 0.38507E+00 :EFG002: EFG = -3.06647 *10**21 V / m**2 V20 TOT/SRF= -2.65564 0.05523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53324 0.00000 0.00000 1.53324 0.00000 0.00000 0.00000 1.53324 0.00000 0.00000 1.53324 0.00000 0.00000 0.00000 -3.06647 0.00000 0.00000 -3.06647 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 114.381 0.000 0.000 114.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.363 0.000 0.000 -186.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3615044E-03 :DEN : DENSITY INTEGRALS = -5375.542371 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96544 -0.82484 v5,v5c,v5x 0.14059 0.96544 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1605058 -3.1605058 -3.1605058 -3.1565226 -3.1455415 :EIG00006: -3.1455415 -3.1455415 -3.1418665 -3.1418665 -3.1405166 :EIG00011: -3.1405166 -3.1405166 -0.1814943 0.2046184 0.2046184 :EIG00016: 0.2046184 0.4030678 0.4030678 0.4030678 0.5094461 :EIG00021: 0.5094461 0.5094461 0.5368123 0.5567196 0.5567196 :EIG00026: 0.5732289 0.5732289 0.5732289 0.6171802 0.6171802 :EIG00031: 0.6171802 0.7207119 0.7207119 0.7207119 0.7310956 :EIG00036: 0.7310956 0.7850215 0.7850215 0.7850215 0.9734131 :EIG00041: 0.9734131 0.9734131 1.0149397 1.0149397 1.0597494 :EIG00046: 1.0597494 1.0597494 1.1729285 1.2530095 1.2530095 :EIG00051: 1.2530095 1.3937444 1.3937444 1.3937444 1.4904172 :EIG00056: 1.5381889 1.5426524 1.5426524 1.5426524 1.8747820 :EIG00061: 1.8747820 2.0495537 2.0495537 2.0495537 2.1077637 :EIG00066: 2.1496155 2.1496155 2.2019493 2.2019493 2.2019493 :EIG00071: 2.3174522 2.3174522 2.3174522 2.4748279 2.4748279 :EIG00076: 2.4748279 2.5107614 2.5107614 2.5434621 2.5434621 :EIG00081: 2.5434621 2.7227810 2.7227810 2.7227810 2.7764882 :EIG00086: 2.8885088 2.8885088 2.8885088 2.9033066 2.9310326 :EIG00091: 2.9310326 2.9310326 ******************************************************** :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 0.568485 0.599068 2.00000000 :BAN00027: 27 0.571106 0.623863 2.00000000 :BAN00028: 28 0.571986 0.624827 2.00000000 :BAN00029: 29 0.600300 0.682735 2.00000000 :BAN00030: 30 0.613399 0.683752 2.00000000 :BAN00031: 31 0.617180 0.688390 2.00000000 :BAN00032: 32 0.653078 0.720712 2.00000000 :BAN00033: 33 0.670198 0.720712 2.00000000 :BAN00034: 34 0.670770 0.729656 2.00000000 :BAN00035: 35 0.691647 0.736656 2.00000000 :BAN00036: 36 0.692081 0.739328 2.00000000 :BAN00037: 37 0.746624 0.785857 0.00000000 :BAN00038: 38 0.751766 0.787304 0.00000000 :BAN00039: 39 0.776272 0.882691 0.00000000 :BAN00040: 40 0.776821 0.973413 0.00000000 :BAN00041: 41 0.898511 1.152181 0.00000000 Energy to separate low and high energystates: -0.23149 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23933 :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 = 0.81617 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1719 0.0240 2.1533 4.2916 0.0000 1.4241 2.5937 2.1540 0.0000 0.0000 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 -3.1483 0.0001 -3.1464 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: 0.3469 0.2240 0.4665 0.3715 6.1718 0.6271 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.724896 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1512 0.0004 -3.1501 0.0002 -3.1495 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: 0.7495 0.2193 0.9163 0.4305 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.229136 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.385502531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4887558548 = 26.3326349237 sum_i Sigma_oo(i)*n(i)/2= 81.9663425666 *n/2= 82.0803757575 :EORB -1.05591686808 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.072 0.000 0.000 -103.072 :1S 001: 1S -513.047738729 Ry :2S 001: 2S -58.980312524 Ry :2PP001: 2P* -50.681837990 Ry :2P 001: 2P -49.764470346 Ry :3S 001: 3S -5.641266010 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.145 0.000 0.000 178.145 :1S 002: 1S -130.049622847 Ry :2S 002: 2S -9.057399494 Ry :2PP002: 2P* -5.858458454 Ry :2P 002: 2P -5.810968887 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252139 0.000000 14883.088046 14889.340186 :RTO002: 2 7.324265 0.000000 1886.295084 1893.619349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6713764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9897798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6962357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003363 :DIS : CHARGE DISTANCE ( 0.0009565 for atom 1 spin 1) 0.0006464 :BIG check (qbig,qrms,qtot) 0.319D-03 0.507D-03 0.646D-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 6.63703 DISTAN 0.0000853 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001253 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 1.2791 Expected 0.0997 Next 0.0503 All 1.2761 :INFO : Bounds 0.969D-01 0.200D+00 0.199D+01 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 5.016 RED 1.279 PRED 0.100 NEXT 0.050 :INFO : DMIXM and Projections 0.969D-01 0.503D-01 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.181D-03 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.101D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6961461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723907 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.309 0.000 0.000 11.309 partial forces :FOR002: 2.ATOM 8.218 0.000 0.000 -8.218 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.529 6.529 6.529 partial forces :FCA002: 2.ATOM -4.745 -4.745 -4.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.529253846 6.529253846 6.529253846 partial forces :FGL002: 2.ATOM -4.744664259 -4.744664259 -4.744664259 partial forces ------- FeSi.scf0 -------- --------- :ITE080: 80. 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 = 0.64200E+00 :EFG001: EFG = 2.90070 *10**21 V / m**2 V20 TOT/SRF= 2.51208 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.45035 0.00000 0.00000 -1.45035 0.00000 0.00000 0.00000 -1.45035 0.00000 0.00000 -1.45035 0.00000 0.00000 0.00000 2.90070 0.00000 0.00000 2.90070 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 = 0.38507E+00 :EFG002: EFG = -3.06614 *10**21 V / m**2 V20 TOT/SRF= -2.65536 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53307 0.00000 0.00000 1.53307 0.00000 0.00000 0.00000 1.53307 0.00000 0.00000 1.53307 0.00000 0.00000 0.00000 -3.06614 0.00000 0.00000 -3.06614 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 114.435 0.000 0.000 114.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.333 0.000 0.000 -186.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614951E-03 :DEN : DENSITY INTEGRALS = -5375.544869 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604787 -3.1604787 -3.1604787 -3.1564953 -3.1455223 :EIG00006: -3.1455223 -3.1455223 -3.1418472 -3.1418472 -3.1404972 :EIG00011: -3.1404972 -3.1404972 -0.1814952 0.2046188 0.2046188 :EIG00016: 0.2046188 0.4030697 0.4030697 0.4030697 0.5094556 :EIG00021: 0.5094556 0.5094556 0.5368263 0.5567299 0.5567299 :EIG00026: 0.5732402 0.5732402 0.5732402 0.6171891 0.6171891 :EIG00031: 0.6171891 0.7207273 0.7207273 0.7207273 0.7311106 :EIG00036: 0.7311106 0.7850397 0.7850397 0.7850397 0.9734228 :EIG00041: 0.9734228 0.9734228 1.0149487 1.0149487 1.0597564 :EIG00046: 1.0597564 1.0597564 1.1729318 1.2530127 1.2530127 :EIG00051: 1.2530127 1.3937437 1.3937437 1.3937437 1.4904199 :EIG00056: 1.5381899 1.5426545 1.5426545 1.5426545 1.8747814 :EIG00061: 1.8747814 2.0495546 2.0495546 2.0495546 2.1077667 :EIG00066: 2.1496148 2.1496148 2.2019487 2.2019487 2.2019487 :EIG00071: 2.3174521 2.3174521 2.3174521 2.4748274 2.4748274 :EIG00076: 2.4748274 2.5107601 2.5107601 2.5434624 2.5434624 :EIG00081: 2.5434624 2.7227821 2.7227821 2.7227821 2.7764867 :EIG00086: 2.8885118 2.8885118 2.8885118 2.9033083 2.9310342 :EIG00091: 2.9310342 2.9310342 ******************************************************** :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 0.568497 0.599077 2.00000000 :BAN00027: 27 0.571118 0.623877 2.00000000 :BAN00028: 28 0.571998 0.624842 2.00000000 :BAN00029: 29 0.600311 0.682748 2.00000000 :BAN00030: 30 0.613407 0.683765 2.00000000 :BAN00031: 31 0.617189 0.688405 2.00000000 :BAN00032: 32 0.653094 0.720727 2.00000000 :BAN00033: 33 0.670213 0.720727 2.00000000 :BAN00034: 34 0.670784 0.729671 2.00000000 :BAN00035: 35 0.691665 0.736672 2.00000000 :BAN00036: 36 0.692097 0.739344 2.00000000 :BAN00037: 37 0.746643 0.785873 0.00000000 :BAN00038: 38 0.751784 0.787319 0.00000000 :BAN00039: 39 0.776289 0.882703 0.00000000 :BAN00040: 40 0.776838 0.973423 0.00000000 :BAN00041: 41 0.898524 1.152182 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23934 :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 = 0.81619 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1718 0.0240 2.1533 4.2916 0.0000 1.4241 2.5937 2.1540 0.0000 0.0000 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 -3.1483 0.0001 -3.1464 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: 0.3469 0.2240 0.4665 0.3715 6.1717 0.6271 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.726510 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1512 0.0004 -3.1501 0.0002 -3.1494 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: 0.7495 0.2193 0.9164 0.4305 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.229151 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.384547403 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4887558548 = 26.3326349237 sum_i Sigma_oo(i)*n(i)/2= 81.9663425666 *n/2= 82.0803757575 :EORB -1.05591686808 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.088 0.000 0.000 -103.088 :1S 001: 1S -513.047714554 Ry :2S 001: 2S -58.980283753 Ry :2PP001: 2P* -50.681809657 Ry :2P 001: 2P -49.764441977 Ry :3S 001: 3S -5.641242976 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.123 0.000 0.000 178.123 :1S 002: 1S -130.049607610 Ry :2S 002: 2S -9.057394987 Ry :2PP002: 2P* -5.858453171 Ry :2P 002: 2P -5.810963640 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252173 0.000000 14883.087928 14889.340101 :RTO002: 2 7.324349 0.000000 1886.294990 1893.619339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6716023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6961461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9888937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002963 :DIS : CHARGE DISTANCE ( 0.0008240 for atom 1 spin 1) 0.0005602 :BIG check (qbig,qrms,qtot) 0.275D-03 0.438D-03 0.560D-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 6.63704 DISTAN 0.0000768 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001082 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.8828 Expected 0.0503 Next 0.0535 All 0.8654 :INFO : Bounds 0.112D+00 0.200D+00 0.187D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 5.063 RED 0.883 PRED 0.050 NEXT 0.053 :INFO : DMIXM and Projections 0.112D+00 0.535D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.190D-03 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.101D-02 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6960919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.347 0.000 0.000 11.347 partial forces :FOR002: 2.ATOM 8.210 0.000 0.000 -8.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.551 6.551 6.551 partial forces :FCA002: 2.ATOM -4.740 -4.740 -4.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.551193155 6.551193155 6.551193155 partial forces :FGL002: 2.ATOM -4.740045457 -4.740045457 -4.740045457 partial forces ------- FeSi.scf0 -------- --------- :ITE081: 81. 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 = 0.64200E+00 :EFG001: EFG = 2.89941 *10**21 V / m**2 V20 TOT/SRF= 2.51096 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44971 0.00000 0.00000 -1.44971 0.00000 0.00000 0.00000 -1.44971 0.00000 0.00000 -1.44971 0.00000 0.00000 0.00000 2.89941 0.00000 0.00000 2.89941 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 = 0.38506E+00 :EFG002: EFG = -3.06605 *10**21 V / m**2 V20 TOT/SRF= -2.65528 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53302 0.00000 0.00000 1.53302 0.00000 0.00000 0.00000 1.53302 0.00000 0.00000 1.53302 0.00000 0.00000 0.00000 -3.06605 0.00000 0.00000 -3.06605 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 114.430 0.000 0.000 114.430 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.331 0.000 0.000 -186.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614778E-03 :DEN : DENSITY INTEGRALS = -5375.545747 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604644 -3.1604644 -3.1604644 -3.1564809 -3.1455130 :EIG00006: -3.1455130 -3.1455130 -3.1418379 -3.1418379 -3.1404879 :EIG00011: -3.1404879 -3.1404879 -0.1814955 0.2046192 0.2046192 :EIG00016: 0.2046192 0.4030710 0.4030710 0.4030710 0.5094608 :EIG00021: 0.5094608 0.5094608 0.5368338 0.5567354 0.5567354 :EIG00026: 0.5732459 0.5732459 0.5732459 0.6171935 0.6171935 :EIG00031: 0.6171935 0.7207354 0.7207354 0.7207354 0.7311180 :EIG00036: 0.7311180 0.7850493 0.7850493 0.7850493 0.9734279 :EIG00041: 0.9734279 0.9734279 1.0149533 1.0149533 1.0597598 :EIG00046: 1.0597598 1.0597598 1.1729336 1.2530146 1.2530146 :EIG00051: 1.2530146 1.3937435 1.3937435 1.3937435 1.4904214 :EIG00056: 1.5381905 1.5426555 1.5426555 1.5426555 1.8747813 :EIG00061: 1.8747813 2.0495550 2.0495550 2.0495550 2.1077684 :EIG00066: 2.1496147 2.1496147 2.2019485 2.2019485 2.2019485 :EIG00071: 2.3174522 2.3174522 2.3174522 2.4748274 2.4748274 :EIG00076: 2.4748274 2.5107596 2.5107596 2.5434627 2.5434627 :EIG00081: 2.5434627 2.7227829 2.7227829 2.7227829 2.7764859 :EIG00086: 2.8885134 2.8885134 2.8885134 2.9033095 2.9310351 :EIG00091: 2.9310351 2.9310351 ******************************************************** :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 0.568504 0.599082 2.00000000 :BAN00027: 27 0.571124 0.623885 2.00000000 :BAN00028: 28 0.572004 0.624850 2.00000000 :BAN00029: 29 0.600316 0.682755 2.00000000 :BAN00030: 30 0.613412 0.683772 2.00000000 :BAN00031: 31 0.617194 0.688413 2.00000000 :BAN00032: 32 0.653102 0.720735 2.00000000 :BAN00033: 33 0.670220 0.720735 2.00000000 :BAN00034: 34 0.670792 0.729679 2.00000000 :BAN00035: 35 0.691675 0.736680 2.00000000 :BAN00036: 36 0.692106 0.739353 2.00000000 :BAN00037: 37 0.746652 0.785880 0.00000000 :BAN00038: 38 0.751793 0.787327 0.00000000 :BAN00039: 39 0.776297 0.882709 0.00000000 :BAN00040: 40 0.776846 0.973428 0.00000000 :BAN00041: 41 0.898531 1.152182 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23935 :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 = 0.81619 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3469 6.4450 6.1717 0.0240 2.1533 4.2916 0.0000 1.4241 2.5937 2.1539 0.0000 0.0000 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 -3.1483 0.0001 -3.1463 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: 0.3469 0.2240 0.4665 0.3715 6.1716 0.6271 0.0240 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.727550 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1511 0.0004 -3.1501 0.0002 -3.1494 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: 0.7495 0.2193 0.9164 0.4305 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.229162 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.384057814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4887558548 = 26.3326349237 sum_i Sigma_oo(i)*n(i)/2= 81.9663425666 *n/2= 82.0803757575 :EORB -1.05591686808 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.069 0.000 0.000 -103.069 :1S 001: 1S -513.047718276 Ry :2S 001: 2S -58.980276990 Ry :2PP001: 2P* -50.681804175 Ry :2P 001: 2P -49.764436383 Ry :3S 001: 3S -5.641231461 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.125 0.000 0.000 178.125 :1S 002: 1S -130.049600129 Ry :2S 002: 2S -9.057392301 Ry :2PP002: 2P* -5.858450146 Ry :2P 002: 2P -5.810960632 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.252184 0.000000 14883.088038 14889.340222 :RTO002: 2 7.324392 0.000000 1886.294950 1893.619342 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6717172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6960921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002777 :DIS : CHARGE DISTANCE ( 0.0007513 for atom 1 spin 1) 0.0005145 :BIG check (qbig,qrms,qtot) 0.250D-03 0.400D-03 0.515D-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 6.63704 DISTAN 0.0000727 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000998 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9343 Expected 0.0535 Next 0.0558 All 0.9225 :INFO : Bounds 0.121D+00 0.200D+00 0.179D+01 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 5.076 RED 0.934 PRED 0.053 NEXT 0.056 :INFO : DMIXM and Projections 0.121D+00 0.558D-01 :DIRP : |BROYD|= 0.676D-04 |PRATT|= 0.196D-03 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.101D-02 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6960478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.723862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.361 0.000 0.000 11.361 partial forces :FOR002: 2.ATOM 8.206 0.000 0.000 -8.206 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.559 6.559 6.559 partial forces :FCA002: 2.ATOM -4.738 -4.738 -4.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.559276058 6.559276058 6.559276058 partial forces :FGL002: 2.ATOM -4.737736056 -4.737736056 -4.737736056 partial forces ------- FeSi.scf0 -------- --------- :ITE082: 82. 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 = 0.64200E+00 :EFG001: EFG = 2.89924 *10**21 V / m**2 V20 TOT/SRF= 2.51082 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44962 0.00000 0.00000 -1.44962 0.00000 0.00000 0.00000 -1.44962 0.00000 0.00000 -1.44962 0.00000 0.00000 0.00000 2.89924 0.00000 0.00000 2.89924 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 = 0.38506E+00 :EFG002: EFG = -3.06614 *10**21 V / m**2 V20 TOT/SRF= -2.65536 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53307 0.00000 0.00000 1.53307 0.00000 0.00000 0.00000 1.53307 0.00000 0.00000 1.53307 0.00000 0.00000 0.00000 -3.06614 0.00000 0.00000 -3.06614 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 114.424 0.000 0.000 114.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.338 0.000 0.000 -186.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614756E-03 :DEN : DENSITY INTEGRALS = -5375.546292 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604565 -3.1604565 -3.1604565 -3.1564729 -3.1455071 :EIG00006: -3.1455071 -3.1455071 -3.1418320 -3.1418320 -3.1404820 :EIG00011: -3.1404820 -3.1404820 -0.1814963 0.2046187 0.2046187 :EIG00016: 0.2046187 0.4030715 0.4030715 0.4030715 0.5094632 :EIG00021: 0.5094632 0.5094632 0.5368379 0.5567384 0.5567384 :EIG00026: 0.5732495 0.5732495 0.5732495 0.6171961 0.6171961 :EIG00031: 0.6171961 0.7207400 0.7207400 0.7207400 0.7311227 :EIG00036: 0.7311227 0.7850546 0.7850546 0.7850546 0.9734301 :EIG00041: 0.9734301 0.9734301 1.0149555 1.0149555 1.0597616 :EIG00046: 1.0597616 1.0597616 1.1729343 1.2530156 1.2530156 :EIG00051: 1.2530156 1.3937428 1.3937428 1.3937428 1.4904217 :EIG00056: 1.5381905 1.5426554 1.5426554 1.5426554 1.8747807 :EIG00061: 1.8747807 2.0495546 2.0495546 2.0495546 2.1077685 :EIG00066: 2.1496138 2.1496138 2.2019477 2.2019477 2.2019477 :EIG00071: 2.3174517 2.3174517 2.3174517 2.4748269 2.4748269 :EIG00076: 2.4748269 2.5107586 2.5107586 2.5434625 2.5434625 :EIG00081: 2.5434625 2.7227829 2.7227829 2.7227829 2.7764849 :EIG00086: 2.8885140 2.8885140 2.8885140 2.9033096 2.9310349 :EIG00091: 2.9310349 2.9310349 ******************************************************** :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 0.568507 0.599085 2.00000000 :BAN00027: 27 0.571128 0.623889 2.00000000 :BAN00028: 28 0.572008 0.624854 2.00000000 :BAN00029: 29 0.600319 0.682759 2.00000000 :BAN00030: 30 0.613414 0.683776 2.00000000 :BAN00031: 31 0.617196 0.688418 2.00000000 :BAN00032: 32 0.653107 0.720740 2.00000000 :BAN00033: 33 0.670225 0.720740 2.00000000 :BAN00034: 34 0.670796 0.729683 2.00000000 :BAN00035: 35 0.691680 0.736684 2.00000000 :BAN00036: 36 0.692111 0.739358 2.00000000 :BAN00037: 37 0.746658 0.785885 0.00000000 :BAN00038: 38 0.751798 0.787332 0.00000000 :BAN00039: 39 0.776302 0.882713 0.00000000 :BAN00040: 40 0.776851 0.973430 0.00000000 :BAN00041: 41 0.898534 1.152182 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23936 :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 = 0.81604 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1726 0.0240 2.1533 4.2916 0.0000 1.4240 2.5949 2.1537 0.0000 0.0000 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 -3.1483 0.0001 -3.1463 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2238 0.4664 0.3714 6.1725 0.6272 0.0239 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.763626 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1511 0.0004 -3.1501 0.0002 -3.1494 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: 0.7495 0.2193 0.9161 0.4304 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.228846 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.384832412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4739219126 = 26.3299085101 sum_i Sigma_oo(i)*n(i)/2= 81.9500916766 *n/2= 82.070766451 :EORB -1.05745288278 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.064 0.000 0.000 -103.064 :1S 001: 1S -513.047713644 Ry :2S 001: 2S -58.980270805 Ry :2PP001: 2P* -50.681798201 Ry :2P 001: 2P -49.764430390 Ry :3S 001: 3S -5.641224617 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.134 0.000 0.000 178.134 :1S 002: 1S -130.049599058 Ry :2S 002: 2S -9.057392975 Ry :2PP002: 2P* -5.858450698 Ry :2P 002: 2P -5.810961189 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251262 0.000000 14883.088066 14889.339328 :RTO002: 2 7.323467 0.000000 1886.294927 1893.618393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6702442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9903671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6960480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006289 :DIS : CHARGE DISTANCE ( 0.0013767 for atom 1 spin 1) 0.0010028 :BIG check (qbig,qrms,qtot) 0.459D-03 0.757D-03 0.100D-02 ****************************************************** * 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 6.63704 DISTAN 0.0001622 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001810 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 2.0324 Expected 0.0558 Next 0.0318 All 1.8312 :INFO : Bounds 0.663D-01 0.200D+00 0.315D+01 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 5.024 RED 2.032 PRED 0.056 NEXT 0.032 :INFO : DMIXM and Projections 0.663D-01 0.318D-01 :DIRP : |BROYD|= 0.983D-04 |PRATT|= 0.236D-03 ANGLE= 33.7 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.101D-02 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6959844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726443 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.360 0.000 0.000 11.360 partial forces :FOR002: 2.ATOM 8.204 0.000 0.000 -8.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.559 6.559 6.559 partial forces :FCA002: 2.ATOM -4.737 -4.737 -4.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.558698708 6.558698708 6.558698708 partial forces :FGL002: 2.ATOM -4.736581356 -4.736581356 -4.736581356 partial forces ------- FeSi.scf0 -------- --------- :ITE083: 83. 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 = 0.64200E+00 :EFG001: EFG = 2.89857 *10**21 V / m**2 V20 TOT/SRF= 2.51024 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44929 0.00000 0.00000 -1.44929 0.00000 0.00000 0.00000 -1.44929 0.00000 0.00000 -1.44929 0.00000 0.00000 0.00000 2.89857 0.00000 0.00000 2.89857 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 = 0.38505E+00 :EFG002: EFG = -3.06609 *10**21 V / m**2 V20 TOT/SRF= -2.65531 0.05524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53305 0.00000 0.00000 1.53305 0.00000 0.00000 0.00000 1.53305 0.00000 0.00000 1.53305 0.00000 0.00000 0.00000 -3.06609 0.00000 0.00000 -3.06609 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 114.454 0.000 0.000 114.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.313 0.000 0.000 -186.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885880E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614824E-03 :DEN : DENSITY INTEGRALS = -5375.548507 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604261 -3.1604261 -3.1604261 -3.1564425 -3.1454774 :EIG00006: -3.1454774 -3.1454774 -3.1418022 -3.1418022 -3.1404522 :EIG00011: -3.1404522 -3.1404522 -0.1814993 0.2046166 0.2046166 :EIG00016: 0.2046166 0.4030749 0.4030749 0.4030749 0.5094738 :EIG00021: 0.5094738 0.5094738 0.5368551 0.5567518 0.5567518 :EIG00026: 0.5732682 0.5732682 0.5732682 0.6172104 0.6172104 :EIG00031: 0.6172104 0.7207616 0.7207616 0.7207616 0.7311476 :EIG00036: 0.7311476 0.7850777 0.7850777 0.7850777 0.9734383 :EIG00041: 0.9734383 0.9734383 1.0149657 1.0149657 1.0597716 :EIG00046: 1.0597716 1.0597716 1.1729380 1.2530212 1.2530212 :EIG00051: 1.2530212 1.3937402 1.3937402 1.3937402 1.4904219 :EIG00056: 1.5381916 1.5426554 1.5426554 1.5426554 1.8747787 :EIG00061: 1.8747787 2.0495528 2.0495528 2.0495528 2.1077698 :EIG00066: 2.1496101 2.1496101 2.2019434 2.2019434 2.2019434 :EIG00071: 2.3174505 2.3174505 2.3174505 2.4748264 2.4748264 :EIG00076: 2.4748264 2.5107539 2.5107539 2.5434632 2.5434632 :EIG00081: 2.5434632 2.7227838 2.7227838 2.7227838 2.7764823 :EIG00086: 2.8885179 2.8885179 2.8885179 2.9033103 2.9310345 :EIG00091: 2.9310345 2.9310345 ******************************************************** :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 0.568525 0.599100 2.00000000 :BAN00027: 27 0.571145 0.623910 2.00000000 :BAN00028: 28 0.572026 0.624874 2.00000000 :BAN00029: 29 0.600335 0.682781 2.00000000 :BAN00030: 30 0.613425 0.683798 2.00000000 :BAN00031: 31 0.617210 0.688440 2.00000000 :BAN00032: 32 0.653129 0.720762 2.00000000 :BAN00033: 33 0.670245 0.720762 2.00000000 :BAN00034: 34 0.670816 0.729708 2.00000000 :BAN00035: 35 0.691704 0.736707 2.00000000 :BAN00036: 36 0.692134 0.739381 2.00000000 :BAN00037: 37 0.746683 0.785905 0.00000000 :BAN00038: 38 0.751822 0.787351 0.00000000 :BAN00039: 39 0.776326 0.882728 0.00000000 :BAN00040: 40 0.776875 0.973438 0.00000000 :BAN00041: 41 0.898552 1.152180 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23938 :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 = 0.81606 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1724 0.0240 2.1533 4.2916 0.0000 1.4240 2.5948 2.1536 0.0000 0.0000 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 -3.1483 0.0001 -3.1463 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2238 0.4664 0.3714 6.1724 0.6272 0.0239 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.763830 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1511 0.0004 -3.1501 0.0002 -3.1494 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: 0.7495 0.2193 0.9162 0.4304 0.1573 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.228720 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.383517652 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4739219126 = 26.3299085101 sum_i Sigma_oo(i)*n(i)/2= 81.9500916766 *n/2= 82.070766451 :EORB -1.05745288278 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.090 0.000 0.000 -103.090 :1S 001: 1S -513.047683191 Ry :2S 001: 2S -58.980234165 Ry :2PP001: 2P* -50.681762185 Ry :2P 001: 2P -49.764394322 Ry :3S 001: 3S -5.641193446 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.110 0.000 0.000 178.110 :1S 002: 1S -130.049619618 Ry :2S 002: 2S -9.057409667 Ry :2PP002: 2P* -5.858467646 Ry :2P 002: 2P -5.810978121 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251271 0.000000 14883.087898 14889.339169 :RTO002: 2 7.323644 0.000000 1886.294973 1893.618617 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6705606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6959847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005475 :DIS : CHARGE DISTANCE ( 0.0012036 for atom 1 spin 1) 0.0008756 :BIG check (qbig,qrms,qtot) 0.401D-03 0.661D-03 0.876D-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 6.63701 DISTAN 0.0001433 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001578 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.8778 Expected 0.0318 Next 0.0310 All 0.8727 :INFO : Bounds 0.759D-01 0.200D+00 0.322D+01 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 4.973 RED 0.878 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.759D-01 0.310D-01 :DIRP : |BROYD|= 0.756D-04 |PRATT|= 0.237D-03 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.100D-02 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6960012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726396 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.364 0.000 0.000 11.364 partial forces :FOR002: 2.ATOM 8.203 0.000 0.000 -8.203 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.561 6.561 6.561 partial forces :FCA002: 2.ATOM -4.736 -4.736 -4.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.561008109 6.561008109 6.561008109 partial forces :FGL002: 2.ATOM -4.736004005 -4.736004005 -4.736004005 partial forces ------- FeSi.scf0 -------- --------- :ITE084: 84. 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 = 0.64200E+00 :EFG001: EFG = 2.89870 *10**21 V / m**2 V20 TOT/SRF= 2.51035 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44935 0.00000 0.00000 -1.44935 0.00000 0.00000 0.00000 -1.44935 0.00000 0.00000 -1.44935 0.00000 0.00000 0.00000 2.89870 0.00000 0.00000 2.89870 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 = 0.38506E+00 :EFG002: EFG = -3.06618 *10**21 V / m**2 V20 TOT/SRF= -2.65539 0.05525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53309 0.00000 0.00000 1.53309 0.00000 0.00000 0.00000 1.53309 0.00000 0.00000 1.53309 0.00000 0.00000 0.00000 -3.06618 0.00000 0.00000 -3.06618 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 114.416 0.000 0.000 114.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.334 0.000 0.000 -186.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614789E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614789E-03 :DEN : DENSITY INTEGRALS = -5375.547362 (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 -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERY:v0,v0c,v0x -0.84023 0.00000 -0.84023 v5,v5c,v5x -0.84023 0.00000 -0.84023 :VZERX:v0,v0c,v0x 0.14059 0.96543 -0.82484 v5,v5c,v5x 0.14059 0.96543 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1604403 -3.1604403 -3.1604403 -3.1564567 -3.1454931 :EIG00006: -3.1454931 -3.1454931 -3.1418180 -3.1418180 -3.1404679 :EIG00011: -3.1404679 -3.1404679 -0.1814980 0.2046176 0.2046176 :EIG00016: 0.2046176 0.4030731 0.4030731 0.4030731 0.5094685 :EIG00021: 0.5094685 0.5094685 0.5368467 0.5567451 0.5567451 :EIG00026: 0.5732584 0.5732584 0.5732584 0.6172026 0.6172026 :EIG00031: 0.6172026 0.7207506 0.7207506 0.7207506 0.7311343 :EIG00036: 0.7311343 0.7850663 0.7850663 0.7850663 0.9734343 :EIG00041: 0.9734343 0.9734343 1.0149605 1.0149605 1.0597661 :EIG00046: 1.0597661 1.0597661 1.1729361 1.2530182 1.2530182 :EIG00051: 1.2530182 1.3937414 1.3937414 1.3937414 1.4904220 :EIG00056: 1.5381908 1.5426552 1.5426552 1.5426552 1.8747795 :EIG00061: 1.8747795 2.0495535 2.0495535 2.0495535 2.1077689 :EIG00066: 2.1496119 2.1496119 2.2019455 2.2019455 2.2019455 :EIG00071: 2.3174509 2.3174509 2.3174509 2.4748265 2.4748265 :EIG00076: 2.4748265 2.5107561 2.5107561 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7227832 2.7227832 2.7227832 2.7764834 :EIG00086: 2.8885157 2.8885157 2.8885157 2.9033099 2.9310345 :EIG00091: 2.9310345 2.9310345 ******************************************************** :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 0.568516 0.599092 2.00000000 :BAN00027: 27 0.571136 0.623899 2.00000000 :BAN00028: 28 0.572017 0.624864 2.00000000 :BAN00029: 29 0.600327 0.682769 2.00000000 :BAN00030: 30 0.613419 0.683786 2.00000000 :BAN00031: 31 0.617203 0.688429 2.00000000 :BAN00032: 32 0.653118 0.720751 2.00000000 :BAN00033: 33 0.670235 0.720751 2.00000000 :BAN00034: 34 0.670806 0.729695 2.00000000 :BAN00035: 35 0.691692 0.736696 2.00000000 :BAN00036: 36 0.692122 0.739369 2.00000000 :BAN00037: 37 0.746670 0.785895 0.00000000 :BAN00038: 38 0.751810 0.787341 0.00000000 :BAN00039: 39 0.776314 0.882720 0.00000000 :BAN00040: 40 0.776863 0.973434 0.00000000 :BAN00041: 41 0.898543 1.152181 0.00000000 Energy to separate low and high energystates: -0.23150 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23937 :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 = 0.81605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.992015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1725 0.0240 2.1533 4.2916 0.0000 1.4240 2.5948 2.1536 0.0000 0.0000 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 -3.1483 0.0001 -3.1463 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2238 0.4664 0.3714 6.1724 0.6272 0.0239 0.5264 :VZZ001: EFG INSIDE SPHERE 1 = 2.764099 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9167 0.1577 0.0137 0.3396 0.5771 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1520 0.0005 -3.1511 0.0004 -3.1501 0.0002 -3.1494 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: 0.7495 0.2193 0.9162 0.4304 0.1573 0.5668 0.0136 0.5987 :VZZ002: EFG INSIDE SPHERE 2 = -3.228787 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.384190658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4739219126 = 26.3299085101 sum_i Sigma_oo(i)*n(i)/2= 81.9500916766 *n/2= 82.070766451 :EORB -1.05745288278 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 103.061 0.000 0.000 -103.061 :1S 001: 1S -513.047699238 Ry :2S 001: 2S -58.980253616 Ry :2PP001: 2P* -50.681781318 Ry :2P 001: 2P -49.764413481 Ry :3S 001: 3S -5.641209259 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.130 0.000 0.000 178.130 :1S 002: 1S -130.049608849 Ry :2S 002: 2S -9.057400735 Ry :2PP002: 2P* -5.858458599 Ry :2P 002: 2P -5.810969082 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251268 0.000000 14883.088015 14889.339283 :RTO002: 2 7.323553 0.000000 1886.294944 1893.618497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6704021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9902943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8364606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6960015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9889339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005901 :DIS : CHARGE DISTANCE ( 0.0012894 for atom 1 spin 1) 0.0009397 :BIG check (qbig,qrms,qtot) 0.430D-03 0.709D-03 0.940D-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 6.63703 DISTAN 0.0001529 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0001695 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.0707 Expected 0.0310 Next 0.0259 All 1.0737 :INFO : Bounds 0.707D-01 0.200D+00 0.387D+01 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 4.929 RED 1.071 PRED 0.031 NEXT 0.026 :INFO : DMIXM and Projections 0.707D-01 0.259D-01 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.233D-03 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.100D-02 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.355 0.000 0.000 11.355 partial forces :FOR002: 2.ATOM 8.204 0.000 0.000 -8.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.556 6.556 6.556 partial forces :FCA002: 2.ATOM -4.737 -4.737 -4.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.555811957 6.555811957 6.555811957 partial forces :FGL002: 2.ATOM -4.736581356 -4.736581356 -4.736581356 partial forces ------- FeSi.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.89465 *10**21 V / m**2 V20 TOT/SRF= 2.50684 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44732 0.00000 0.00000 -1.44732 0.00000 0.00000 0.00000 -1.44732 0.00000 0.00000 -1.44732 0.00000 0.00000 0.00000 2.89465 0.00000 0.00000 2.89465 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 = 0.38502E+00 :EFG002: EFG = -3.06670 *10**21 V / m**2 V20 TOT/SRF= -2.65584 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53335 0.00000 0.00000 1.53335 0.00000 0.00000 0.00000 1.53335 0.00000 0.00000 1.53335 0.00000 0.00000 0.00000 -3.06670 0.00000 0.00000 -3.06670 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 114.301 0.000 0.000 114.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.354 0.000 0.000 -186.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614720E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614720E-03 :DEN : DENSITY INTEGRALS = -5375.557980 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602872 -3.1602872 -3.1602872 -3.1563029 -3.1453605 :EIG00006: -3.1453605 -3.1453605 -3.1416850 -3.1416850 -3.1403347 :EIG00011: -3.1403347 -3.1403347 -0.1815130 0.2046078 0.2046078 :EIG00016: 0.2046078 0.4030878 0.4030878 0.4030878 0.5095190 :EIG00021: 0.5095190 0.5095190 0.5369299 0.5568081 0.5568081 :EIG00026: 0.5733412 0.5733412 0.5733412 0.6172641 0.6172641 :EIG00031: 0.6172641 0.7208508 0.7208508 0.7208508 0.7312435 :EIG00036: 0.7312435 0.7851763 0.7851763 0.7851763 0.9734757 :EIG00041: 0.9734757 0.9734757 1.0150084 1.0150084 1.0598096 :EIG00046: 1.0598096 1.0598096 1.1729532 1.2530429 1.2530429 :EIG00051: 1.2530429 1.3937286 1.3937286 1.3937286 1.4904253 :EIG00056: 1.5381939 1.5426544 1.5426544 1.5426544 1.8747688 :EIG00061: 1.8747688 2.0495449 2.0495449 2.0495449 2.1077733 :EIG00066: 2.1495949 2.1495949 2.2019262 2.2019262 2.2019262 :EIG00071: 2.3174442 2.3174442 2.3174442 2.4748220 2.4748220 :EIG00076: 2.4748220 2.5107347 2.5107347 2.5434638 2.5434638 :EIG00081: 2.5434638 2.7227863 2.7227863 2.7227863 2.7764689 :EIG00086: 2.8885319 2.8885319 2.8885319 2.9033126 2.9310316 :EIG00091: 2.9310316 2.9310316 ******************************************************** :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 0.568598 0.599158 2.00000000 :BAN00027: 27 0.571217 0.623993 2.00000000 :BAN00028: 28 0.572098 0.624958 2.00000000 :BAN00029: 29 0.600398 0.682866 2.00000000 :BAN00030: 30 0.613470 0.683882 2.00000000 :BAN00031: 31 0.617264 0.688531 2.00000000 :BAN00032: 32 0.653218 0.720851 2.00000000 :BAN00033: 33 0.670327 0.720851 2.00000000 :BAN00034: 34 0.670899 0.729804 2.00000000 :BAN00035: 35 0.691803 0.736800 2.00000000 :BAN00036: 36 0.692228 0.739476 2.00000000 :BAN00037: 37 0.746788 0.785989 0.00000000 :BAN00038: 38 0.751921 0.787434 0.00000000 :BAN00039: 39 0.776423 0.882791 0.00000000 :BAN00040: 40 0.776972 0.973476 0.00000000 :BAN00041: 41 0.898622 1.152171 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23948 :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 = 0.81616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1718 0.0240 2.1533 4.2916 0.0000 1.4239 2.5946 2.1533 0.0000 0.0000 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2238 0.4665 0.3715 6.1717 0.6273 0.0239 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.768708 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7495 0.2193 0.9164 0.4304 0.1573 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.228291 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378127025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4739219126 = 26.3299085101 sum_i Sigma_oo(i)*n(i)/2= 81.9500916766 *n/2= 82.070766451 :EORB -1.05745288278 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.979 0.000 0.000 -102.979 :1S 001: 1S -513.047566271 Ry :2S 001: 2S -58.980092180 Ry :2PP001: 2P* -50.681623054 Ry :2P 001: 2P -49.764254947 Ry :3S 001: 3S -5.641063834 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.157 0.000 0.000 178.157 :1S 002: 1S -130.049681026 Ry :2S 002: 2S -9.057461930 Ry :2PP002: 2P* -5.858520562 Ry :2P 002: 2P -5.811031002 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251342 0.000000 14883.087606 14889.338949 :RTO002: 2 7.324334 0.000000 1886.295023 1893.619357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6718939 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002405 :DIS : CHARGE DISTANCE ( 0.0004594 for atom 1 spin 1) 0.0003499 :BIG check (qbig,qrms,qtot) 0.153D-03 0.259D-03 0.350D-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 6.63692 DISTAN 0.0000753 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000634 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.4373 Expected 0.0259 Next 0.0614 All 0.3809 :INFO : Bounds 0.141D+00 0.200D+00 0.163D+01 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.760 RED 0.437 PRED 0.026 NEXT 0.061 :INFO : DMIXM and Projections 0.141D+00 0.614D-01 :DIRP : |BROYD|= 0.271D-04 |PRATT|= 0.222D-03 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.597D-04 |PRATT|= 0.764D-03 ANGLE= 95.9 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.322 0.000 0.000 11.322 partial forces :FOR002: 2.ATOM 8.197 0.000 0.000 -8.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.537 6.537 6.537 partial forces :FCA002: 2.ATOM -4.733 -4.733 -4.733 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.536759399 6.536759399 6.536759399 partial forces :FGL002: 2.ATOM -4.732539904 -4.732539904 -4.732539904 partial forces ------- FeSi.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.89509 *10**21 V / m**2 V20 TOT/SRF= 2.50722 0.10915 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44754 0.00000 0.00000 -1.44754 0.00000 0.00000 0.00000 -1.44754 0.00000 0.00000 -1.44754 0.00000 0.00000 0.00000 2.89509 0.00000 0.00000 2.89509 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 = 0.38502E+00 :EFG002: EFG = -3.06676 *10**21 V / m**2 V20 TOT/SRF= -2.65589 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53338 0.00000 0.00000 1.53338 0.00000 0.00000 0.00000 1.53338 0.00000 0.00000 1.53338 0.00000 0.00000 0.00000 -3.06676 0.00000 0.00000 -3.06676 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 114.300 0.000 0.000 114.300 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.357 0.000 0.000 -186.357 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885984E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885984E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614647E-03 :DEN : DENSITY INTEGRALS = -5375.557951 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602887 -3.1602887 -3.1602887 -3.1563045 -3.1453611 :EIG00006: -3.1453611 -3.1453611 -3.1416856 -3.1416856 -3.1403352 :EIG00011: -3.1403352 -3.1403352 -0.1815127 0.2046081 0.2046081 :EIG00016: 0.2046081 0.4030878 0.4030878 0.4030878 0.5095185 :EIG00021: 0.5095185 0.5095185 0.5369291 0.5568076 0.5568076 :EIG00026: 0.5733408 0.5733408 0.5733408 0.6172638 0.6172638 :EIG00031: 0.6172638 0.7208502 0.7208502 0.7208502 0.7312431 :EIG00036: 0.7312431 0.7851754 0.7851754 0.7851754 0.9734755 :EIG00041: 0.9734755 0.9734755 1.0150083 1.0150083 1.0598097 :EIG00046: 1.0598097 1.0598097 1.1729533 1.2530428 1.2530428 :EIG00051: 1.2530428 1.3937289 1.3937289 1.3937289 1.4904254 :EIG00056: 1.5381940 1.5426548 1.5426548 1.5426548 1.8747691 :EIG00061: 1.8747691 2.0495452 2.0495452 2.0495452 2.1077731 :EIG00066: 2.1495952 2.1495952 2.2019266 2.2019266 2.2019266 :EIG00071: 2.3174445 2.3174445 2.3174445 2.4748223 2.4748223 :EIG00076: 2.4748223 2.5107351 2.5107351 2.5434640 2.5434640 :EIG00081: 2.5434640 2.7227865 2.7227865 2.7227865 2.7764692 :EIG00086: 2.8885318 2.8885318 2.8885318 2.9033127 2.9310318 :EIG00091: 2.9310318 2.9310318 ******************************************************** :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 0.568597 0.599158 2.00000000 :BAN00027: 27 0.571216 0.623992 2.00000000 :BAN00028: 28 0.572097 0.624957 2.00000000 :BAN00029: 29 0.600397 0.682866 2.00000000 :BAN00030: 30 0.613470 0.683882 2.00000000 :BAN00031: 31 0.617264 0.688530 2.00000000 :BAN00032: 32 0.653218 0.720850 2.00000000 :BAN00033: 33 0.670327 0.720850 2.00000000 :BAN00034: 34 0.670898 0.729804 2.00000000 :BAN00035: 35 0.691802 0.736799 2.00000000 :BAN00036: 36 0.692227 0.739476 2.00000000 :BAN00037: 37 0.746787 0.785988 0.00000000 :BAN00038: 38 0.751920 0.787434 0.00000000 :BAN00039: 39 0.776422 0.882791 0.00000000 :BAN00040: 40 0.776971 0.973476 0.00000000 :BAN00041: 41 0.898622 1.152171 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23948 :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 = 0.81616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1718 0.0240 2.1533 4.2916 0.0000 1.4239 2.5946 2.1533 0.0000 0.0000 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 -3.1481 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2238 0.4665 0.3715 6.1717 0.6273 0.0239 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.768512 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7495 0.2193 0.9164 0.4304 0.1573 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.228293 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378162923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4739219126 = 26.3299085101 sum_i Sigma_oo(i)*n(i)/2= 81.9500916766 *n/2= 82.070766451 :EORB -1.05745288278 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.977 0.000 0.000 -102.977 :1S 001: 1S -513.047567609 Ry :2S 001: 2S -58.980092821 Ry :2PP001: 2P* -50.681623766 Ry :2P 001: 2P -49.764255653 Ry :3S 001: 3S -5.641064717 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.160 0.000 0.000 178.160 :1S 002: 1S -130.049680264 Ry :2S 002: 2S -9.057460657 Ry :2PP002: 2P* -5.858519334 Ry :2P 002: 2P -5.811029773 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251345 0.000000 14883.087603 14889.338948 :RTO002: 2 7.324324 0.000000 1886.295029 1893.619353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6718832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896194 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9891034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002458 :DIS : CHARGE DISTANCE ( 0.0004648 for atom 1 spin 1) 0.0003553 :BIG check (qbig,qrms,qtot) 0.155D-03 0.263D-03 0.355D-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 6.63691 DISTAN 0.0000763 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000641 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 1.0118 Expected 0.0614 Next 0.0276 All 1.0108 :INFO : Bounds 0.140D+00 0.200D+00 0.363D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 4.613 RED 1.012 PRED 0.061 NEXT 0.028 :INFO : DMIXM and Projections 0.140D+00 0.276D-01 :DIRP : |BROYD|= 0.959D-04 |PRATT|= 0.215D-03 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.762D-03 ANGLE= 93.8 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.323 0.000 0.000 11.323 partial forces :FOR002: 2.ATOM 8.197 0.000 0.000 -8.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.537 6.537 6.537 partial forces :FCA002: 2.ATOM -4.733 -4.733 -4.733 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.537336749 6.537336749 6.537336749 partial forces :FGL002: 2.ATOM -4.732539904 -4.732539904 -4.732539904 partial forces ------- FeSi.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSi LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.49054 8.49054 8.49054 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 612.07683 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.64199E+00 :EFG001: EFG = 2.89665 *10**21 V / m**2 V20 TOT/SRF= 2.50857 0.10916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.44832 0.00000 0.00000 -1.44832 0.00000 0.00000 0.00000 -1.44832 0.00000 0.00000 -1.44832 0.00000 0.00000 0.00000 2.89665 0.00000 0.00000 2.89665 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 = 0.38502E+00 :EFG002: EFG = -3.06702 *10**21 V / m**2 V20 TOT/SRF= -2.65612 0.05521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.53351 0.00000 0.00000 1.53351 0.00000 0.00000 0.00000 1.53351 0.00000 0.00000 1.53351 0.00000 0.00000 0.00000 -3.06702 0.00000 0.00000 -3.06702 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 114.295 0.000 0.000 114.295 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 186.365 0.000 0.000 -186.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1885975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3614375E-03 :DEN : DENSITY INTEGRALS = -5375.557852 (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 -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERY:v0,v0c,v0x -0.84022 0.00000 -0.84022 v5,v5c,v5x -0.84022 0.00000 -0.84022 :VZERX:v0,v0c,v0x 0.14058 0.96542 -0.82484 v5,v5c,v5x 0.14058 0.96542 -0.82484 ------- 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)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1602933 -3.1602933 -3.1602933 -3.1563091 -3.1453621 :EIG00006: -3.1453621 -3.1453621 -3.1416866 -3.1416866 -3.1403363 :EIG00011: -3.1403363 -3.1403363 -0.1815118 0.2046091 0.2046091 :EIG00016: 0.2046091 0.4030880 0.4030880 0.4030880 0.5095174 :EIG00021: 0.5095174 0.5095174 0.5369268 0.5568065 0.5568065 :EIG00026: 0.5733399 0.5733399 0.5733399 0.6172634 0.6172634 :EIG00031: 0.6172634 0.7208486 0.7208486 0.7208486 0.7312424 :EIG00036: 0.7312424 0.7851731 0.7851731 0.7851731 0.9734751 :EIG00041: 0.9734751 0.9734751 1.0150081 1.0150081 1.0598101 :EIG00046: 1.0598101 1.0598101 1.1729537 1.2530429 1.2530429 :EIG00051: 1.2530429 1.3937299 1.3937299 1.3937299 1.4904260 :EIG00056: 1.5381943 1.5426560 1.5426560 1.5426560 1.8747702 :EIG00061: 1.8747702 2.0495463 2.0495463 2.0495463 2.1077728 :EIG00066: 2.1495964 2.1495964 2.2019280 2.2019280 2.2019280 :EIG00071: 2.3174456 2.3174456 2.3174456 2.4748231 2.4748231 :EIG00076: 2.4748231 2.5107367 2.5107367 2.5434647 2.5434647 :EIG00081: 2.5434647 2.7227874 2.7227874 2.7227874 2.7764704 :EIG00086: 2.8885320 2.8885320 2.8885320 2.9033130 2.9310326 :EIG00091: 2.9310326 2.9310326 ******************************************************** :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 0.568596 0.599157 2.00000000 :BAN00027: 27 0.571215 0.623991 2.00000000 :BAN00028: 28 0.572096 0.624955 2.00000000 :BAN00029: 29 0.600396 0.682865 2.00000000 :BAN00030: 30 0.613469 0.683882 2.00000000 :BAN00031: 31 0.617263 0.688529 2.00000000 :BAN00032: 32 0.653216 0.720849 2.00000000 :BAN00033: 33 0.670325 0.720849 2.00000000 :BAN00034: 34 0.670897 0.729803 2.00000000 :BAN00035: 35 0.691800 0.736798 2.00000000 :BAN00036: 36 0.692225 0.739474 2.00000000 :BAN00037: 37 0.746785 0.785987 0.00000000 :BAN00038: 38 0.751918 0.787432 0.00000000 :BAN00039: 39 0.776421 0.882790 0.00000000 :BAN00040: 40 0.776969 0.973475 0.00000000 :BAN00041: 41 0.898621 1.152172 0.00000000 Energy to separate low and high energystates: -0.23151 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.23947 :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 = 0.81616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.991356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3468 6.4449 6.1718 0.0240 2.1533 4.2916 0.0000 1.4239 2.5946 2.1533 0.0000 0.0000 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 -3.1482 0.0001 -3.1462 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3468 0.2238 0.4665 0.3715 6.1717 0.6273 0.0239 0.5265 :VZZ001: EFG INSIDE SPHERE 1 = 2.767826 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7498 0.9169 0.1577 0.0137 0.3397 0.5772 0.0000 0.0328 0.0523 0.0726 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1518 0.0005 -3.1510 0.0004 -3.1499 0.0002 -3.1493 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: 0.7495 0.2193 0.9163 0.4304 0.1573 0.5668 0.0136 0.5988 :VZZ002: EFG INSIDE SPHERE 2 = -3.228291 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.378247927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 78.4739219126 = 26.3299085101 sum_i Sigma_oo(i)*n(i)/2= 81.9500916766 *n/2= 82.070766451 :EORB -1.05745288278 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 102.971 0.000 0.000 -102.971 :1S 001: 1S -513.047572487 Ry :2S 001: 2S -58.980094230 Ry :2PP001: 2P* -50.681625542 Ry :2P 001: 2P -49.764257397 Ry :3S 001: 3S -5.641066920 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 178.165 0.000 0.000 178.165 :1S 002: 1S -130.049680355 Ry :2S 002: 2S -9.057457572 Ry :2PP002: 2P* -5.858516507 Ry :2P 002: 2P -5.811026936 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.251352 0.000000 14883.087587 14889.338939 :RTO002: 2 7.324297 0.000000 1886.295066 1893.619362 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6718542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9896349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6955251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002617 :DIS : CHARGE DISTANCE ( 0.0004794 for atom 1 spin 1) 0.0003706 :BIG check (qbig,qrms,qtot) 0.160D-03 0.273D-03 0.371D-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 6.63685 DISTAN 0.0000791 :CHARG: CLM CHARGE TOTAL 0.97760 DISTAN 0.0000659 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 1.0328 Expected 0.0276 Next 0.0247 All 1.0287 :INFO : Bounds 0.136D+00 0.200D+00 0.405D+01 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.467 RED 1.033 PRED 0.028 NEXT 0.025 :INFO : DMIXM and Projections 0.136D+00 0.247D-01 :DIRP : |BROYD|= 0.125D-04 |PRATT|= 0.210D-03 ANGLE= 91.0 DEGREES :DIRB : |BROYD|= 0.227D-04 |PRATT|= 0.760D-03 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6955324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9890902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.726211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.324 0.000 0.000 11.324 partial forces :FOR002: 2.ATOM 8.200 0.000 0.000 -8.200 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 6.538 6.538 6.538 partial forces :FCA002: 2.ATOM -4.734 -4.734 -4.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.537914099 6.537914099 6.537914099 partial forces :FGL002: 2.ATOM -4.734271955 -4.734271955 -4.734271955 partial forces