------- FeSi.scf0 -------- --------- :ITE585:585. 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 = 0.64164E+00 :EFG001: EFG = 2.21828 *10**21 V / m**2 V20 TOT/SRF= 1.92109 0.10500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10914 0.00000 0.00000 -1.10914 0.00000 0.00000 0.00000 -1.10914 0.00000 0.00000 -1.10914 0.00000 0.00000 0.00000 2.21828 0.00000 0.00000 2.21828 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 = 0.38443E+00 :EFG002: EFG = -3.14927 *10**21 V / m**2 V20 TOT/SRF= -2.72735 0.05537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57463 0.00000 0.00000 1.57463 0.00000 0.00000 0.00000 1.57463 0.00000 0.00000 1.57463 0.00000 0.00000 0.00000 -3.14927 0.00000 0.00000 -3.14927 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 102.083 0.000 0.000 102.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.330 0.000 0.000 -171.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583535E-03 :DEN : DENSITY INTEGRALS = -5375.923949 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549659 -3.1549659 -3.1549659 -3.1509392 -3.1428140 :EIG00006: -3.1428140 -3.1428140 -3.1391303 -3.1391303 -3.1377512 :EIG00011: -3.1377512 -3.1377512 -0.1816209 0.2046491 0.2046491 :EIG00016: 0.2046491 0.4034281 0.4034281 0.4034281 0.5112799 :EIG00021: 0.5112799 0.5112799 0.5394583 0.5586900 0.5586900 :EIG00026: 0.5749991 0.5749991 0.5749991 0.6184202 0.6184202 :EIG00031: 0.6184202 0.7232349 0.7232349 0.7232349 0.7330545 :EIG00036: 0.7330545 0.7885154 0.7885154 0.7885154 0.9752250 :EIG00041: 0.9752250 0.9752250 1.0165409 1.0165409 1.0606047 :EIG00046: 1.0606047 1.0606047 1.1734465 1.2534713 1.2534713 :EIG00051: 1.2534713 1.3936483 1.3936483 1.3936483 1.4909759 :EIG00056: 1.5382650 1.5428576 1.5428577 1.5428577 1.8746325 :EIG00061: 1.8746325 2.0497448 2.0497448 2.0497448 2.1083424 :EIG00066: 2.1495428 2.1495428 2.2018530 2.2018530 2.2018530 :EIG00071: 2.3173069 2.3173069 2.3173069 2.4747093 2.4747093 :EIG00076: 2.4747093 2.5105308 2.5105308 2.5434653 2.5434653 :EIG00081: 2.5434653 2.7229017 2.7229018 2.7229018 2.7759916 :EIG00086: 2.8891183 2.8891183 2.8891183 2.9037884 2.9313444 :EIG00091: 2.9313444 2.9313444 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569015 0.601145 2.00000000 :BAN00027: 27 0.570616 0.627628 2.00000000 :BAN00028: 28 0.570616 0.627628 2.00000000 :BAN00029: 29 0.601961 0.688555 2.00000000 :BAN00030: 30 0.615262 0.688555 2.00000000 :BAN00031: 31 0.618420 0.691366 2.00000000 :BAN00032: 32 0.653891 0.723235 2.00000000 :BAN00033: 33 0.672263 0.723235 2.00000000 :BAN00034: 34 0.672263 0.731757 2.00000000 :BAN00035: 35 0.694576 0.739422 2.00000000 :BAN00036: 36 0.694576 0.742369 2.00000000 :BAN00037: 37 0.749878 0.790533 0.00000000 :BAN00038: 38 0.753722 0.790533 0.00000000 :BAN00039: 39 0.774788 0.889415 0.00000000 :BAN00040: 40 0.774788 0.975225 0.00000000 :BAN00041: 41 0.900787 1.176794 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74237 :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 = 0.81439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1748 0.0240 2.1534 4.2907 0.0000 1.4045 2.5708 2.1994 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2267 0.4657 0.3728 6.1747 0.6308 0.0240 0.5306 :VZZ001: EFG INSIDE SPHERE 1 = 2.010944 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841122 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5686 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.310166 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.194835584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.803289848 = 26.2203352312 sum_i Sigma_oo(i)*n(i)/2= 81.3423536087 *n/2= 81.4283846697 :EORB -1.06575831363 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.378 0.000 0.000 -88.378 :1S 001: 1S -513.042857531 Ry :2S 001: 2S -58.974936422 Ry :2PP001: 2P* -50.676495793 Ry :2P 001: 2P -49.759125732 Ry :3S 001: 3S -5.637394587 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.935 0.000 0.000 165.935 :1S 002: 1S -130.049911655 Ry :2S 002: 2S -9.057809577 Ry :2PP002: 2P* -5.858861433 Ry :2P 002: 2P -5.811372363 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249250 0.000000 14883.055839 14889.305089 :RTO002: 2 7.334473 0.000000 1886.293856 1893.628329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6621242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001044 :DIS : CHARGE DISTANCE ( 0.0001747 for atom 1 spin 1) 0.0001396 :BIG check (qbig,qrms,qtot) 0.582D-04 0.102D-03 0.140D-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 6.59142 DISTAN 0.0000669 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000426 :REDuction and DMIX in Broyd: 1.0997 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.698648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.705 0.000 0.000 13.705 partial forces :FOR002: 2.ATOM 5.395 0.000 0.000 -5.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.913 7.913 7.913 partial forces :FCA002: 2.ATOM -3.115 -3.115 -3.115 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.912585017 7.912585017 7.912585017 partial forces :FGL002: 2.ATOM -3.114804536 -3.114804536 -3.114804536 partial forces ------- FeSi.scf0 -------- --------- :ITE586:586. 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 = 0.64164E+00 :EFG001: EFG = 2.21689 *10**21 V / m**2 V20 TOT/SRF= 1.91989 0.10499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10845 0.00000 0.00000 -1.10845 0.00000 0.00000 0.00000 -1.10845 0.00000 0.00000 -1.10845 0.00000 0.00000 0.00000 2.21689 0.00000 0.00000 2.21689 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 = 0.38443E+00 :EFG002: EFG = -3.14924 *10**21 V / m**2 V20 TOT/SRF= -2.72732 0.05537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57462 0.00000 0.00000 1.57462 0.00000 0.00000 0.00000 1.57462 0.00000 0.00000 1.57462 0.00000 0.00000 0.00000 -3.14924 0.00000 0.00000 -3.14924 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 102.089 0.000 0.000 102.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.321 0.000 0.000 -171.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894129E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894129E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583501E-03 :DEN : DENSITY INTEGRALS = -5375.923366 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549687 -3.1549687 -3.1549687 -3.1509419 -3.1428220 :EIG00006: -3.1428220 -3.1428220 -3.1391384 -3.1391384 -3.1377592 :EIG00011: -3.1377592 -3.1377592 -0.1816202 0.2046496 0.2046496 :EIG00016: 0.2046496 0.4034273 0.4034273 0.4034273 0.5112787 :EIG00021: 0.5112787 0.5112787 0.5394563 0.5586878 0.5586878 :EIG00026: 0.5749944 0.5749944 0.5749944 0.6184164 0.6184164 :EIG00031: 0.6184164 0.7232304 0.7232304 0.7232304 0.7330475 :EIG00036: 0.7330475 0.7885118 0.7885118 0.7885118 0.9752243 :EIG00041: 0.9752243 0.9752243 1.0165389 1.0165389 1.0606016 :EIG00046: 1.0606016 1.0606016 1.1734457 1.2534699 1.2534699 :EIG00051: 1.2534699 1.3936489 1.3936489 1.3936489 1.4909764 :EIG00056: 1.5382647 1.5428573 1.5428573 1.5428574 1.8746327 :EIG00061: 1.8746327 2.0497453 2.0497453 2.0497453 2.1083430 :EIG00066: 2.1495437 2.1495437 2.2018540 2.2018540 2.2018540 :EIG00071: 2.3173069 2.3173069 2.3173069 2.4747092 2.4747092 :EIG00076: 2.4747092 2.5105317 2.5105317 2.5434649 2.5434649 :EIG00081: 2.5434649 2.7229013 2.7229013 2.7229013 2.7759918 :EIG00086: 2.8891176 2.8891176 2.8891176 2.9037887 2.9313447 :EIG00091: 2.9313447 2.9313447 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569012 0.601142 2.00000000 :BAN00027: 27 0.570612 0.627625 2.00000000 :BAN00028: 28 0.570612 0.627625 2.00000000 :BAN00029: 29 0.601957 0.688549 2.00000000 :BAN00030: 30 0.615260 0.688549 2.00000000 :BAN00031: 31 0.618416 0.691361 2.00000000 :BAN00032: 32 0.653887 0.723230 2.00000000 :BAN00033: 33 0.672259 0.723230 2.00000000 :BAN00034: 34 0.672259 0.731750 2.00000000 :BAN00035: 35 0.694573 0.739417 2.00000000 :BAN00036: 36 0.694573 0.742365 2.00000000 :BAN00037: 37 0.749874 0.790529 0.00000000 :BAN00038: 38 0.753717 0.790529 0.00000000 :BAN00039: 39 0.774783 0.889412 0.00000000 :BAN00040: 40 0.774783 0.975224 0.00000000 :BAN00041: 41 0.900783 1.176795 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74237 :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 = 0.81438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1748 0.0240 2.1534 4.2907 0.0000 1.4045 2.5708 2.1994 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2267 0.4657 0.3728 6.1747 0.6308 0.0240 0.5306 :VZZ001: EFG INSIDE SPHERE 1 = 2.011998 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5686 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.310208 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.195109756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.803289848 = 26.2203352312 sum_i Sigma_oo(i)*n(i)/2= 81.3423536087 *n/2= 81.4283846697 :EORB -1.06575831363 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.379 0.000 0.000 -88.379 :1S 001: 1S -513.042867873 Ry :2S 001: 2S -58.974946163 Ry :2PP001: 2P* -50.676505656 Ry :2P 001: 2P -49.759135584 Ry :3S 001: 3S -5.637401113 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.931 0.000 0.000 165.931 :1S 002: 1S -130.049907925 Ry :2S 002: 2S -9.057806455 Ry :2PP002: 2P* -5.858858269 Ry :2P 002: 2P -5.811369202 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249246 0.000000 14883.055910 14889.305156 :RTO002: 2 7.334438 0.000000 1886.293850 1893.628288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6620593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000885 :DIS : CHARGE DISTANCE ( 0.0001413 for atom 1 spin 1) 0.0001149 :BIG check (qbig,qrms,qtot) 0.471D-04 0.834D-04 0.115D-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 6.59141 DISTAN 0.0000627 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000389 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9253 Expected 1.0000 Next 0.7083 All 0.9149 :INFO : Bounds 0.273D-01 0.200D+00 0.141D+00 0.273D-01 :DIRM : MEMORY 1/8 RESCALE 3.420 RED 0.925 PRED 1.000 NEXT 0.708 :INFO : DMIXM and Projections 0.273D-01 0.708D+00 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.256D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.902D-04 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.698658 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.710 0.000 0.000 13.710 partial forces :FOR002: 2.ATOM 5.390 0.000 0.000 -5.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.915 7.915 7.915 partial forces :FCA002: 2.ATOM -3.112 -3.112 -3.112 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.915471768 7.915471768 7.915471768 partial forces :FGL002: 2.ATOM -3.111917785 -3.111917785 -3.111917785 partial forces ------- FeSi.scf0 -------- --------- :ITE587:587. 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 = 0.64164E+00 :EFG001: EFG = 2.20808 *10**21 V / m**2 V20 TOT/SRF= 1.91225 0.10495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10404 0.00000 0.00000 -1.10404 0.00000 0.00000 0.00000 -1.10404 0.00000 0.00000 -1.10404 0.00000 0.00000 0.00000 2.20808 0.00000 0.00000 2.20808 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 = 0.38444E+00 :EFG002: EFG = -3.14906 *10**21 V / m**2 V20 TOT/SRF= -2.72717 0.05539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57453 0.00000 0.00000 1.57453 0.00000 0.00000 0.00000 1.57453 0.00000 0.00000 1.57453 0.00000 0.00000 0.00000 -3.14906 0.00000 0.00000 -3.14906 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 102.127 0.000 0.000 102.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.269 0.000 0.000 -171.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583283E-03 :DEN : DENSITY INTEGRALS = -5375.920355 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549796 -3.1549796 -3.1549796 -3.1509525 -3.1428664 :EIG00006: -3.1428664 -3.1428664 -3.1391829 -3.1391829 -3.1378034 :EIG00011: -3.1378034 -3.1378034 -0.1816160 0.2046527 0.2046527 :EIG00016: 0.2046527 0.4034234 0.4034234 0.4034234 0.5112736 :EIG00021: 0.5112736 0.5112736 0.5394467 0.5586770 0.5586770 :EIG00026: 0.5749686 0.5749686 0.5749686 0.6183953 0.6183953 :EIG00031: 0.6183953 0.7232067 0.7232067 0.7232067 0.7330081 :EIG00036: 0.7330081 0.7884939 0.7884939 0.7884939 0.9752217 :EIG00041: 0.9752217 0.9752217 1.0165287 1.0165287 1.0605843 :EIG00046: 1.0605843 1.0605843 1.1734418 1.2534623 1.2534623 :EIG00051: 1.2534623 1.3936521 1.3936521 1.3936521 1.4909800 :EIG00056: 1.5382636 1.5428558 1.5428558 1.5428558 1.8746337 :EIG00061: 1.8746337 2.0497483 2.0497483 2.0497483 2.1083472 :EIG00066: 2.1495490 2.1495490 2.2018600 2.2018600 2.2018600 :EIG00071: 2.3173069 2.3173069 2.3173069 2.4747086 2.4747086 :EIG00076: 2.4747086 2.5105370 2.5105370 2.5434627 2.5434627 :EIG00081: 2.5434627 2.7228987 2.7228987 2.7228987 2.7759922 :EIG00086: 2.8891140 2.8891140 2.8891140 2.9037912 2.9313468 :EIG00091: 2.9313468 2.9313468 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568991 0.601123 2.00000000 :BAN00027: 27 0.570591 0.627605 2.00000000 :BAN00028: 28 0.570591 0.627605 2.00000000 :BAN00029: 29 0.601937 0.688513 2.00000000 :BAN00030: 30 0.615246 0.688513 2.00000000 :BAN00031: 31 0.618395 0.691335 2.00000000 :BAN00032: 32 0.653869 0.723207 2.00000000 :BAN00033: 33 0.672238 0.723207 2.00000000 :BAN00034: 34 0.672238 0.731711 2.00000000 :BAN00035: 35 0.694556 0.739388 2.00000000 :BAN00036: 36 0.694556 0.742343 2.00000000 :BAN00037: 37 0.749850 0.790512 0.00000000 :BAN00038: 38 0.753695 0.790512 0.00000000 :BAN00039: 39 0.774758 0.889395 0.00000000 :BAN00040: 40 0.774758 0.975222 0.00000000 :BAN00041: 41 0.900762 1.176800 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74234 :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 = 0.81435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1750 0.0240 2.1533 4.2907 0.0000 1.4045 2.5710 2.1994 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2267 0.4657 0.3728 6.1749 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.018699 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841034 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5686 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.310469 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.196563610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.803289848 = 26.2203352312 sum_i Sigma_oo(i)*n(i)/2= 81.3423536087 *n/2= 81.4283846697 :EORB -1.06575831363 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.383 0.000 0.000 -88.383 :1S 001: 1S -513.042921721 Ry :2S 001: 2S -58.974996988 Ry :2PP001: 2P* -50.676557102 Ry :2P 001: 2P -49.759186971 Ry :3S 001: 3S -5.637435683 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.902 0.000 0.000 165.902 :1S 002: 1S -130.049887028 Ry :2S 002: 2S -9.057788921 Ry :2PP002: 2P* -5.858840509 Ry :2P 002: 2P -5.811351456 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249228 0.000000 14883.056263 14889.305490 :RTO002: 2 7.334248 0.000000 1886.293811 1893.628059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000675 for atom 1 spin 1) 0.0000348 :BIG check (qbig,qrms,qtot) 0.225D-04 0.338D-04 0.348D-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 6.59137 DISTAN 0.0000404 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000261 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6585 Expected 0.7083 Next 0.9242 All 0.6698 :INFO : Bounds 0.408D-01 0.200D+00 0.108D+00 0.408D-01 :DIRM : MEMORY 2/8 RESCALE 3.437 RED 0.658 PRED 0.708 NEXT 0.924 :INFO : DMIXM and Projections 0.408D-01 0.924D+00 :DIRP : |BROYD|= 0.607D-04 |PRATT|= 0.248D-04 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.902D-04 ANGLE= 9.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.698715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.744 0.000 0.000 13.744 partial forces :FOR002: 2.ATOM 5.367 0.000 0.000 -5.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.935 7.935 7.935 partial forces :FCA002: 2.ATOM -3.099 -3.099 -3.099 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.935101676 7.935101676 7.935101676 partial forces :FGL002: 2.ATOM -3.098638729 -3.098638729 -3.098638729 partial forces ------- FeSi.scf0 -------- --------- :ITE588:588. 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 = 0.64164E+00 :EFG001: EFG = 2.20438 *10**21 V / m**2 V20 TOT/SRF= 1.90905 0.10493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10219 0.00000 0.00000 -1.10219 0.00000 0.00000 0.00000 -1.10219 0.00000 0.00000 -1.10219 0.00000 0.00000 0.00000 2.20438 0.00000 0.00000 2.20438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14901 *10**21 V / m**2 V20 TOT/SRF= -2.72712 0.05539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57450 0.00000 0.00000 1.57450 0.00000 0.00000 0.00000 1.57450 0.00000 0.00000 1.57450 0.00000 0.00000 0.00000 -3.14901 0.00000 0.00000 -3.14901 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 102.140 0.000 0.000 102.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.255 0.000 0.000 -171.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583190E-03 :DEN : DENSITY INTEGRALS = -5375.920641 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549693 -3.1549693 -3.1549693 -3.1509420 -3.1428703 :EIG00006: -3.1428703 -3.1428703 -3.1391868 -3.1391868 -3.1378072 :EIG00011: -3.1378072 -3.1378072 -0.1816152 0.2046536 0.2046536 :EIG00016: 0.2046536 0.4034235 0.4034235 0.4034235 0.5112765 :EIG00021: 0.5112765 0.5112765 0.5394509 0.5586789 0.5586789 :EIG00026: 0.5749666 0.5749666 0.5749666 0.6183932 0.6183932 :EIG00031: 0.6183932 0.7232074 0.7232074 0.7232074 0.7330038 :EIG00036: 0.7330038 0.7884976 0.7884976 0.7884976 0.9752254 :EIG00041: 0.9752254 0.9752254 1.0165300 1.0165300 1.0605825 :EIG00046: 1.0605825 1.0605825 1.1734424 1.2534621 1.2534621 :EIG00051: 1.2534621 1.3936527 1.3936527 1.3936527 1.4909823 :EIG00056: 1.5382639 1.5428561 1.5428561 1.5428561 1.8746337 :EIG00061: 1.8746337 2.0497495 2.0497495 2.0497495 2.1083496 :EIG00066: 2.1495501 2.1495501 2.2018613 2.2018613 2.2018613 :EIG00071: 2.3173069 2.3173069 2.3173069 2.4747084 2.4747084 :EIG00076: 2.4747084 2.5105377 2.5105377 2.5434624 2.5434624 :EIG00081: 2.5434624 2.7228986 2.7228986 2.7228986 2.7759916 :EIG00086: 2.8891145 2.8891145 2.8891145 2.9037928 2.9313480 :EIG00091: 2.9313480 2.9313480 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568990 0.601122 2.00000000 :BAN00027: 27 0.570591 0.627607 2.00000000 :BAN00028: 28 0.570591 0.627607 2.00000000 :BAN00029: 29 0.601937 0.688509 2.00000000 :BAN00030: 30 0.615246 0.688509 2.00000000 :BAN00031: 31 0.618393 0.691335 2.00000000 :BAN00032: 32 0.653872 0.723207 2.00000000 :BAN00033: 33 0.672239 0.723207 2.00000000 :BAN00034: 34 0.672239 0.731707 2.00000000 :BAN00035: 35 0.694560 0.739388 2.00000000 :BAN00036: 36 0.694560 0.742345 2.00000000 :BAN00037: 37 0.749852 0.790514 0.00000000 :BAN00038: 38 0.753697 0.790514 0.00000000 :BAN00039: 39 0.774758 0.889396 0.00000000 :BAN00040: 40 0.774758 0.975225 0.00000000 :BAN00041: 41 0.900762 1.176801 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74234 :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 = 0.81435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1750 0.0240 2.1533 4.2907 0.0000 1.4045 2.5711 2.1994 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2267 0.4657 0.3728 6.1749 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.021579 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5686 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.310527 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.196525040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.803289848 = 26.2203352312 sum_i Sigma_oo(i)*n(i)/2= 81.3423536087 *n/2= 81.4283846697 :EORB -1.06575831363 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.385 0.000 0.000 -88.385 :1S 001: 1S -513.042917691 Ry :2S 001: 2S -58.974993457 Ry :2PP001: 2P* -50.676553466 Ry :2P 001: 2P -49.759183345 Ry :3S 001: 3S -5.637434682 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.897 0.000 0.000 165.897 :1S 002: 1S -130.049884632 Ry :2S 002: 2S -9.057786793 Ry :2PP002: 2P* -5.858838363 Ry :2P 002: 2P -5.811349311 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249235 0.000000 14883.056199 14889.305434 :RTO002: 2 7.334241 0.000000 1886.293805 1893.628046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000583 for atom 1 spin 1) 0.0000298 :BIG check (qbig,qrms,qtot) 0.194D-04 0.292D-04 0.298D-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 6.59135 DISTAN 0.0000338 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000220 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8405 Expected 0.9242 Next 0.1321 All 0.8433 :INFO : Bounds 0.484D-01 0.200D+00 0.757D+00 0.484D-01 :DIRM : MEMORY 3/8 RESCALE 3.448 RED 0.840 PRED 0.924 NEXT 0.132 :INFO : DMIXM and Projections 0.484D-01 0.132D+00 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.247D-04 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.903D-04 ANGLE= 8.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.698720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.755 0.000 0.000 13.755 partial forces :FOR002: 2.ATOM 5.358 0.000 0.000 -5.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.941 7.941 7.941 partial forces :FCA002: 2.ATOM -3.093 -3.093 -3.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.941452529 7.941452529 7.941452529 partial forces :FGL002: 2.ATOM -3.093442577 -3.093442577 -3.093442577 partial forces ------- FeSi.scf0 -------- --------- :ITE589:589. 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 = 0.64163E+00 :EFG001: EFG = 2.18564 *10**21 V / m**2 V20 TOT/SRF= 1.89282 0.10485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09282 0.00000 0.00000 -1.09282 0.00000 0.00000 0.00000 -1.09282 0.00000 0.00000 -1.09282 0.00000 0.00000 0.00000 2.18564 0.00000 0.00000 2.18564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14872 *10**21 V / m**2 V20 TOT/SRF= -2.72687 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57436 0.00000 0.00000 1.57436 0.00000 0.00000 0.00000 1.57436 0.00000 0.00000 1.57436 0.00000 0.00000 0.00000 -3.14872 0.00000 0.00000 -3.14872 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 102.207 0.000 0.000 102.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.194 0.000 0.000 -171.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582705E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582705E-03 :DEN : DENSITY INTEGRALS = -5375.922468 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549130 -3.1549130 -3.1549130 -3.1508847 -3.1428864 :EIG00006: -3.1428864 -3.1428864 -3.1392028 -3.1392028 -3.1378224 :EIG00011: -3.1378224 -3.1378224 -0.1816114 0.2046584 0.2046584 :EIG00016: 0.2046584 0.4034248 0.4034248 0.4034248 0.5112929 :EIG00021: 0.5112929 0.5112929 0.5394741 0.5586902 0.5586902 :EIG00026: 0.5749590 0.5749590 0.5749590 0.6183846 0.6183846 :EIG00031: 0.6183846 0.7232136 0.7232136 0.7232136 0.7329849 :EIG00036: 0.7329849 0.7885195 0.7885195 0.7885195 0.9752453 :EIG00041: 0.9752453 0.9752453 1.0165382 1.0165382 1.0605750 :EIG00046: 1.0605750 1.0605750 1.1734464 1.2534616 1.2534616 :EIG00051: 1.2534616 1.3936557 1.3936557 1.3936557 1.4909944 :EIG00056: 1.5382656 1.5428573 1.5428573 1.5428573 1.8746335 :EIG00061: 1.8746335 2.0497553 2.0497553 2.0497553 2.1083622 :EIG00066: 2.1495552 2.1495552 2.2018676 2.2018676 2.2018676 :EIG00071: 2.3173069 2.3173069 2.3173069 2.4747074 2.4747074 :EIG00076: 2.4747074 2.5105411 2.5105411 2.5434613 2.5434613 :EIG00081: 2.5434613 2.7228982 2.7228982 2.7228982 2.7759883 :EIG00086: 2.8891175 2.8891175 2.8891175 2.9038010 2.9313540 :EIG00091: 2.9313540 2.9313540 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568991 0.601119 2.00000000 :BAN00027: 27 0.570591 0.627618 2.00000000 :BAN00028: 28 0.570591 0.627618 2.00000000 :BAN00029: 29 0.601935 0.688491 2.00000000 :BAN00030: 30 0.615248 0.688491 2.00000000 :BAN00031: 31 0.618385 0.691337 2.00000000 :BAN00032: 32 0.653889 0.723214 2.00000000 :BAN00033: 33 0.672246 0.723214 2.00000000 :BAN00034: 34 0.672246 0.731689 2.00000000 :BAN00035: 35 0.694583 0.739387 2.00000000 :BAN00036: 36 0.694583 0.742356 2.00000000 :BAN00037: 37 0.749866 0.790529 0.00000000 :BAN00038: 38 0.753711 0.790529 0.00000000 :BAN00039: 39 0.774766 0.889403 0.00000000 :BAN00040: 40 0.774766 0.975245 0.00000000 :BAN00041: 41 0.900766 1.176809 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1750 0.0240 2.1533 4.2907 0.0000 1.4045 2.5713 2.1992 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2267 0.4657 0.3728 6.1749 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.036261 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5686 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.310811 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.196156395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.803289848 = 26.2203352312 sum_i Sigma_oo(i)*n(i)/2= 81.3423536087 *n/2= 81.4283846697 :EORB -1.06575831363 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.391 0.000 0.000 -88.391 :1S 001: 1S -513.042890780 Ry :2S 001: 2S -58.974969310 Ry :2PP001: 2P* -50.676528726 Ry :2P 001: 2P -49.759158662 Ry :3S 001: 3S -5.637425490 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.876 0.000 0.000 165.876 :1S 002: 1S -130.049874729 Ry :2S 002: 2S -9.057777752 Ry :2PP002: 2P* -5.858829267 Ry :2P 002: 2P -5.811340219 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249275 0.000000 14883.055828 14889.305103 :RTO002: 2 7.334223 0.000000 1886.293774 1893.627997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0000094 for atom 1 spin 1) 0.0000085 :BIG check (qbig,qrms,qtot) 0.315D-05 0.604D-05 0.849D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.59121 DISTAN 0.0000098 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000022 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.2164 Expected 0.1321 Next 0.9965 All 0.1176 :INFO : Bounds 0.968D-01 0.200D+00 0.100D+00 0.968D-01 :DIRM : MEMORY 4/8 RESCALE 2.947 RED 0.216 PRED 0.132 NEXT 0.997 :INFO : DMIXM and Projections 0.968D-01 0.997D+00 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.122D-04 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.222D-04 |PRATT|= 0.210D-04 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.698733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.816 0.000 0.000 13.816 partial forces :FOR002: 2.ATOM 5.318 0.000 0.000 -5.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.977 7.977 7.977 partial forces :FCA002: 2.ATOM -3.070 -3.070 -3.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.976670893 7.976670893 7.976670893 partial forces :FGL002: 2.ATOM -3.070348568 -3.070348568 -3.070348568 partial forces ------- FeSi.scf0 -------- --------- :ITE590:590. 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 = 0.64163E+00 :EFG001: EFG = 2.18582 *10**21 V / m**2 V20 TOT/SRF= 1.89298 0.10485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09291 0.00000 0.00000 -1.09291 0.00000 0.00000 0.00000 -1.09291 0.00000 0.00000 -1.09291 0.00000 0.00000 0.00000 2.18582 0.00000 0.00000 2.18582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14873 *10**21 V / m**2 V20 TOT/SRF= -2.72688 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57437 0.00000 0.00000 1.57437 0.00000 0.00000 0.00000 1.57437 0.00000 0.00000 1.57437 0.00000 0.00000 0.00000 -3.14873 0.00000 0.00000 -3.14873 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 102.202 0.000 0.000 102.202 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.208 0.000 0.000 -171.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582688E-03 :DEN : DENSITY INTEGRALS = -5375.922413 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549128 -3.1549128 -3.1549128 -3.1508845 -3.1428863 :EIG00006: -3.1428863 -3.1428863 -3.1392028 -3.1392028 -3.1378223 :EIG00011: -3.1378223 -3.1378223 -0.1816115 0.2046582 0.2046582 :EIG00016: 0.2046582 0.4034249 0.4034249 0.4034249 0.5112928 :EIG00021: 0.5112928 0.5112928 0.5394742 0.5586903 0.5586903 :EIG00026: 0.5749592 0.5749592 0.5749592 0.6183846 0.6183846 :EIG00031: 0.6183846 0.7232137 0.7232137 0.7232137 0.7329850 :EIG00036: 0.7329850 0.7885196 0.7885196 0.7885196 0.9752451 :EIG00041: 0.9752451 0.9752451 1.0165382 1.0165382 1.0605750 :EIG00046: 1.0605750 1.0605750 1.1734464 1.2534618 1.2534618 :EIG00051: 1.2534618 1.3936556 1.3936556 1.3936556 1.4909944 :EIG00056: 1.5382656 1.5428571 1.5428571 1.5428571 1.8746334 :EIG00061: 1.8746334 2.0497551 2.0497551 2.0497551 2.1083620 :EIG00066: 2.1495551 2.1495551 2.2018674 2.2018674 2.2018674 :EIG00071: 2.3173069 2.3173069 2.3173069 2.4747074 2.4747074 :EIG00076: 2.4747075 2.5105410 2.5105410 2.5434614 2.5434614 :EIG00081: 2.5434614 2.7228983 2.7228983 2.7228983 2.7759884 :EIG00086: 2.8891175 2.8891175 2.8891175 2.9038009 2.9313538 :EIG00091: 2.9313538 2.9313538 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568991 0.601119 2.00000000 :BAN00027: 27 0.570591 0.627618 2.00000000 :BAN00028: 28 0.570591 0.627618 2.00000000 :BAN00029: 29 0.601935 0.688491 2.00000000 :BAN00030: 30 0.615248 0.688491 2.00000000 :BAN00031: 31 0.618385 0.691338 2.00000000 :BAN00032: 32 0.653889 0.723214 2.00000000 :BAN00033: 33 0.672247 0.723214 2.00000000 :BAN00034: 34 0.672247 0.731689 2.00000000 :BAN00035: 35 0.694583 0.739387 2.00000000 :BAN00036: 36 0.694583 0.742357 2.00000000 :BAN00037: 37 0.749866 0.790529 0.00000000 :BAN00038: 38 0.753711 0.790529 0.00000000 :BAN00039: 39 0.774766 0.889403 0.00000000 :BAN00040: 40 0.774766 0.975245 0.00000000 :BAN00041: 41 0.900766 1.176808 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1750 0.0240 2.1533 4.2907 0.0000 1.4045 2.5713 2.1992 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2267 0.4657 0.3728 6.1749 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.036304 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5686 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.310806 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999981 :SUM : SUM OF EIGENVALUES = -51.196165002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.803289848 = 26.2203352312 sum_i Sigma_oo(i)*n(i)/2= 81.3423536087 *n/2= 81.4283846697 :EORB -1.06575831363 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.389 0.000 0.000 -88.389 :1S 001: 1S -513.042891747 Ry :2S 001: 2S -58.974969846 Ry :2PP001: 2P* -50.676529325 Ry :2P 001: 2P -49.759159255 Ry :3S 001: 3S -5.637425396 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.889 0.000 0.000 165.889 :1S 002: 1S -130.049875874 Ry :2S 002: 2S -9.057778528 Ry :2PP002: 2P* -5.858830070 Ry :2P 002: 2P -5.811341021 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249273 0.000000 14883.055833 14889.305106 :RTO002: 2 7.334226 0.000000 1886.293776 1893.628002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97739 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000062 :DIS : CHARGE DISTANCE ( 0.0000082 for atom 1 spin 1) 0.0000072 :BIG check (qbig,qrms,qtot) 0.275D-05 0.516D-05 0.722D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.59121 DISTAN 0.0000084 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000020 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.273D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8810 Expected 0.9965 Next 0.5518 All 0.8915 :INFO : Bounds 0.109D+00 0.200D+00 0.181D+00 0.109D+00 :DIRM : MEMORY 5/8 RESCALE 2.735 RED 0.881 PRED 0.997 NEXT 0.552 :INFO : DMIXM and Projections 0.109D+00 0.552D+00 :DIRP : |BROYD|= 0.524D-04 |PRATT|= 0.109D-04 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.205D-04 ANGLE= 7.8 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917887 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.698747 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.813 0.000 0.000 13.813 partial forces :FOR002: 2.ATOM 5.319 0.000 0.000 -5.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.975 7.975 7.975 partial forces :FCA002: 2.ATOM -3.071 -3.071 -3.071 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.974938843 7.974938843 7.974938843 partial forces :FGL002: 2.ATOM -3.070925918 -3.070925918 -3.070925918 partial forces ------- FeSi.scf0 -------- --------- :ITE591:591. 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 = 0.64163E+00 :EFG001: EFG = 2.18689 *10**21 V / m**2 V20 TOT/SRF= 1.89391 0.10486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09345 0.00000 0.00000 -1.09345 0.00000 0.00000 0.00000 -1.09345 0.00000 0.00000 -1.09345 0.00000 0.00000 0.00000 2.18689 0.00000 0.00000 2.18689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14879 *10**21 V / m**2 V20 TOT/SRF= -2.72694 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 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14879 0.00000 0.00000 -3.14879 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 102.179 0.000 0.000 102.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.270 0.000 0.000 -171.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582604E-03 :DEN : DENSITY INTEGRALS = -5375.921814 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549155 -3.1549155 -3.1549155 -3.1508872 -3.1428893 :EIG00006: -3.1428893 -3.1428893 -3.1392057 -3.1392057 -3.1378253 :EIG00011: -3.1378253 -3.1378253 -0.1816116 0.2046579 0.2046579 :EIG00016: 0.2046579 0.4034253 0.4034253 0.4034253 0.5112913 :EIG00021: 0.5112913 0.5112913 0.5394731 0.5586893 0.5586893 :EIG00026: 0.5749582 0.5749582 0.5749582 0.6183834 0.6183834 :EIG00031: 0.6183834 0.7232122 0.7232122 0.7232122 0.7329830 :EIG00036: 0.7329830 0.7885174 0.7885174 0.7885174 0.9752433 :EIG00041: 0.9752433 0.9752433 1.0165368 1.0165368 1.0605739 :EIG00046: 1.0605739 1.0605739 1.1734463 1.2534622 1.2534622 :EIG00051: 1.2534622 1.3936557 1.3936557 1.3936557 1.4909939 :EIG00056: 1.5382658 1.5428563 1.5428563 1.5428563 1.8746334 :EIG00061: 1.8746334 2.0497544 2.0497544 2.0497544 2.1083612 :EIG00066: 2.1495550 2.1495550 2.2018668 2.2018668 2.2018668 :EIG00071: 2.3173072 2.3173072 2.3173072 2.4747079 2.4747079 :EIG00076: 2.4747079 2.5105408 2.5105408 2.5434619 2.5434619 :EIG00081: 2.5434619 2.7228984 2.7228984 2.7228984 2.7759889 :EIG00086: 2.8891171 2.8891171 2.8891172 2.9038003 2.9313531 :EIG00091: 2.9313531 2.9313531 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568990 0.601118 2.00000000 :BAN00027: 27 0.570590 0.627616 2.00000000 :BAN00028: 28 0.570590 0.627616 2.00000000 :BAN00029: 29 0.601933 0.688490 2.00000000 :BAN00030: 30 0.615247 0.688490 2.00000000 :BAN00031: 31 0.618383 0.691336 2.00000000 :BAN00032: 32 0.653887 0.723212 2.00000000 :BAN00033: 33 0.672245 0.723212 2.00000000 :BAN00034: 34 0.672245 0.731687 2.00000000 :BAN00035: 35 0.694581 0.739385 2.00000000 :BAN00036: 36 0.694581 0.742355 2.00000000 :BAN00037: 37 0.749864 0.790527 0.00000000 :BAN00038: 38 0.753709 0.790527 0.00000000 :BAN00039: 39 0.774764 0.889401 0.00000000 :BAN00040: 40 0.774764 0.975243 0.00000000 :BAN00041: 41 0.900764 1.176808 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74235 :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 = 0.81440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4441 6.1747 0.0240 2.1534 4.2907 0.0000 1.4053 2.5710 2.1984 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2269 0.4657 0.3731 6.1746 0.6306 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.018820 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2186 0.9167 0.4324 0.1566 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.311093 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.195802423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8026444008 = 26.2202478495 sum_i Sigma_oo(i)*n(i)/2= 81.341911674 *n/2= 81.4345981917 :EORB -1.06777481354 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.381 0.000 0.000 -88.381 :1S 001: 1S -513.042902092 Ry :2S 001: 2S -58.974977941 Ry :2PP001: 2P* -50.676537778 Ry :2P 001: 2P -49.759167675 Ry :3S 001: 3S -5.637428540 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.943 0.000 0.000 165.943 :1S 002: 1S -130.049879803 Ry :2S 002: 2S -9.057780938 Ry :2PP002: 2P* -5.858832586 Ry :2P 002: 2P -5.811343531 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249658 0.000000 14883.055902 14889.305560 :RTO002: 2 7.334569 0.000000 1886.293781 1893.628350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6621930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917887 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001290 :DIS : CHARGE DISTANCE ( 0.0001990 for atom 1 spin 1) 0.0001640 :BIG check (qbig,qrms,qtot) 0.663D-04 0.119D-03 0.164D-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 6.59120 DISTAN 0.0000734 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000414 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.279D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 16.1014 Expected 0.5518 Next 0.0417 All 18.3399 :INFO : Bounds 0.543D-01 0.200D+00 0.240D+01 0.543D-01 :DIRM : MEMORY 6/8 RESCALE 2.793 RED 16.101 PRED 0.552 NEXT 0.042 :INFO : DMIXM and Projections 0.543D-01 0.417D-01 :DIRP : |BROYD|= 0.508D-04 |PRATT|= 0.487D-04 ANGLE= 45.5 DEGREES :DIRB : |BROYD|= 0.956D-04 |PRATT|= 0.189D-03 ANGLE= 65.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.798 0.000 0.000 13.798 partial forces :FOR002: 2.ATOM 5.327 0.000 0.000 -5.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.966 7.966 7.966 partial forces :FCA002: 2.ATOM -3.076 -3.076 -3.076 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.966278589 7.966278589 7.966278589 partial forces :FGL002: 2.ATOM -3.075544720 -3.075544720 -3.075544720 partial forces ------- FeSi.scf0 -------- --------- :ITE592:592. 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 = 0.64163E+00 :EFG001: EFG = 2.18583 *10**21 V / m**2 V20 TOT/SRF= 1.89299 0.10485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09292 0.00000 0.00000 -1.09292 0.00000 0.00000 0.00000 -1.09292 0.00000 0.00000 -1.09292 0.00000 0.00000 0.00000 2.18583 0.00000 0.00000 2.18583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14874 *10**21 V / m**2 V20 TOT/SRF= -2.72689 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57437 0.00000 0.00000 1.57437 0.00000 0.00000 0.00000 1.57437 0.00000 0.00000 1.57437 0.00000 0.00000 0.00000 -3.14874 0.00000 0.00000 -3.14874 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 102.200 0.000 0.000 102.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.211 0.000 0.000 -171.211 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582684E-03 :DEN : DENSITY INTEGRALS = -5375.922182 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549146 -3.1549146 -3.1549146 -3.1508863 -3.1428885 :EIG00006: -3.1428885 -3.1428885 -3.1392050 -3.1392050 -3.1378245 :EIG00011: -3.1378245 -3.1378245 -0.1816114 0.2046583 0.2046583 :EIG00016: 0.2046583 0.4034247 0.4034247 0.4034247 0.5112922 :EIG00021: 0.5112922 0.5112922 0.5394733 0.5586894 0.5586894 :EIG00026: 0.5749580 0.5749580 0.5749580 0.6183836 0.6183836 :EIG00031: 0.6183836 0.7232123 0.7232123 0.7232123 0.7329832 :EIG00036: 0.7329832 0.7885181 0.7885181 0.7885181 0.9752445 :EIG00041: 0.9752445 0.9752445 1.0165374 1.0165374 1.0605742 :EIG00046: 1.0605742 1.0605742 1.1734462 1.2534614 1.2534614 :EIG00051: 1.2534614 1.3936557 1.3936557 1.3936557 1.4909943 :EIG00056: 1.5382656 1.5428570 1.5428570 1.5428570 1.8746335 :EIG00061: 1.8746335 2.0497551 2.0497551 2.0497551 2.1083619 :EIG00066: 2.1495553 2.1495553 2.2018675 2.2018675 2.2018675 :EIG00071: 2.3173069 2.3173070 2.3173070 2.4747075 2.4747075 :EIG00076: 2.4747075 2.5105412 2.5105412 2.5434613 2.5434614 :EIG00081: 2.5434614 2.7228982 2.7228982 2.7228982 2.7759885 :EIG00086: 2.8891172 2.8891172 2.8891173 2.9038008 2.9313538 :EIG00091: 2.9313538 2.9313538 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568990 0.601118 2.00000000 :BAN00027: 27 0.570590 0.627617 2.00000000 :BAN00028: 28 0.570590 0.627617 2.00000000 :BAN00029: 29 0.601934 0.688490 2.00000000 :BAN00030: 30 0.615247 0.688490 2.00000000 :BAN00031: 31 0.618384 0.691336 2.00000000 :BAN00032: 32 0.653887 0.723212 2.00000000 :BAN00033: 33 0.672245 0.723212 2.00000000 :BAN00034: 34 0.672245 0.731687 2.00000000 :BAN00035: 35 0.694582 0.739385 2.00000000 :BAN00036: 36 0.694582 0.742355 2.00000000 :BAN00037: 37 0.749864 0.790528 0.00000000 :BAN00038: 38 0.753710 0.790528 0.00000000 :BAN00039: 39 0.774764 0.889402 0.00000000 :BAN00040: 40 0.774764 0.975244 0.00000000 :BAN00041: 41 0.900764 1.176808 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4441 6.1747 0.0240 2.1534 4.2907 0.0000 1.4053 2.5710 2.1984 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2269 0.4657 0.3731 6.1746 0.6306 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.018783 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2186 0.9167 0.4324 0.1566 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.311108 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.195775566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8026444008 = 26.2202478495 sum_i Sigma_oo(i)*n(i)/2= 81.341911674 *n/2= 81.4345981917 :EORB -1.06777481354 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.388 0.000 0.000 -88.388 :1S 001: 1S -513.042895727 Ry :2S 001: 2S -58.974973470 Ry :2PP001: 2P* -50.676533017 Ry :2P 001: 2P -49.759162940 Ry :3S 001: 3S -5.637427569 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.892 0.000 0.000 165.892 :1S 002: 1S -130.049875286 Ry :2S 002: 2S -9.057777966 Ry :2PP002: 2P* -5.858829506 Ry :2P 002: 2P -5.811340457 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249668 0.000000 14883.055862 14889.305529 :RTO002: 2 7.334560 0.000000 1886.293775 1893.628335 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001250 :DIS : CHARGE DISTANCE ( 0.0002031 for atom 1 spin 1) 0.0001640 :BIG check (qbig,qrms,qtot) 0.677D-04 0.119D-03 0.164D-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 6.59121 DISTAN 0.0000697 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000413 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.285D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9746 Expected 0.0417 Next 0.0119 All 0.9957 :INFO : Bounds 0.545D-01 0.200D+00 0.838D+01 0.545D-01 :DIRM : MEMORY 7/8 RESCALE 2.846 RED 0.975 PRED 0.042 NEXT 0.012 :INFO : DMIXM and Projections 0.545D-01 0.119D-01 :DIRP : |BROYD|= 0.640D-04 |PRATT|= 0.473D-04 ANGLE= 132.7 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.190D-03 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.812 0.000 0.000 13.812 partial forces :FOR002: 2.ATOM 5.319 0.000 0.000 -5.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.974 7.974 7.974 partial forces :FCA002: 2.ATOM -3.071 -3.071 -3.071 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.974361492 7.974361492 7.974361492 partial forces :FGL002: 2.ATOM -3.070925918 -3.070925918 -3.070925918 partial forces ------- FeSi.scf0 -------- --------- :ITE593:593. 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 = 0.64163E+00 :EFG001: EFG = 2.18717 *10**21 V / m**2 V20 TOT/SRF= 1.89415 0.10487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09359 0.00000 0.00000 -1.09359 0.00000 0.00000 0.00000 -1.09359 0.00000 0.00000 -1.09359 0.00000 0.00000 0.00000 2.18717 0.00000 0.00000 2.18717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14881 *10**21 V / m**2 V20 TOT/SRF= -2.72695 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 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14881 0.00000 0.00000 -3.14881 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 102.176 0.000 0.000 102.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.282 0.000 0.000 -171.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582582E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582582E-03 :DEN : DENSITY INTEGRALS = -5375.922012 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549133 -3.1549133 -3.1549133 -3.1508850 -3.1428868 :EIG00006: -3.1428868 -3.1428868 -3.1392033 -3.1392033 -3.1378229 :EIG00011: -3.1378229 -3.1378229 -0.1816118 0.2046578 0.2046578 :EIG00016: 0.2046578 0.4034257 0.4034257 0.4034257 0.5112920 :EIG00021: 0.5112920 0.5112920 0.5394744 0.5586903 0.5586903 :EIG00026: 0.5749598 0.5749598 0.5749598 0.6183846 0.6183846 :EIG00031: 0.6183846 0.7232140 0.7232140 0.7232140 0.7329851 :EIG00036: 0.7329851 0.7885192 0.7885192 0.7885192 0.9752439 :EIG00041: 0.9752439 0.9752439 1.0165376 1.0165376 1.0605748 :EIG00046: 1.0605748 1.0605748 1.1734467 1.2534629 1.2534629 :EIG00051: 1.2534629 1.3936555 1.3936555 1.3936555 1.4909939 :EIG00056: 1.5382660 1.5428563 1.5428563 1.5428563 1.8746334 :EIG00061: 1.8746334 2.0497543 2.0497543 2.0497543 2.1083612 :EIG00066: 2.1495547 2.1495547 2.2018665 2.2018665 2.2018665 :EIG00071: 2.3173072 2.3173072 2.3173072 2.4747080 2.4747080 :EIG00076: 2.4747080 2.5105405 2.5105405 2.5434621 2.5434621 :EIG00081: 2.5434621 2.7228987 2.7228987 2.7228987 2.7759889 :EIG00086: 2.8891175 2.8891175 2.8891175 2.9038003 2.9313530 :EIG00091: 2.9313530 2.9313530 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568991 0.601120 2.00000000 :BAN00027: 27 0.570591 0.627618 2.00000000 :BAN00028: 28 0.570591 0.627618 2.00000000 :BAN00029: 29 0.601935 0.688492 2.00000000 :BAN00030: 30 0.615248 0.688492 2.00000000 :BAN00031: 31 0.618385 0.691338 2.00000000 :BAN00032: 32 0.653889 0.723214 2.00000000 :BAN00033: 33 0.672246 0.723214 2.00000000 :BAN00034: 34 0.672246 0.731689 2.00000000 :BAN00035: 35 0.694583 0.739387 2.00000000 :BAN00036: 36 0.694583 0.742357 2.00000000 :BAN00037: 37 0.749866 0.790529 0.00000000 :BAN00038: 38 0.753711 0.790529 0.00000000 :BAN00039: 39 0.774765 0.889402 0.00000000 :BAN00040: 40 0.774765 0.975244 0.00000000 :BAN00041: 41 0.900765 1.176807 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4441 6.1747 0.0240 2.1534 4.2907 0.0000 1.4053 2.5710 2.1984 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2269 0.4657 0.3731 6.1746 0.6306 0.0240 0.5306 :VZZ001: EFG INSIDE SPHERE 1 = 2.018806 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2186 0.9167 0.4324 0.1566 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.311084 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.195695792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8026444008 = 26.2202478495 sum_i Sigma_oo(i)*n(i)/2= 81.341911674 *n/2= 81.4345981917 :EORB -1.06777481354 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.380 0.000 0.000 -88.380 :1S 001: 1S -513.042898731 Ry :2S 001: 2S -58.974974524 Ry :2PP001: 2P* -50.676534353 Ry :2P 001: 2P -49.759164251 Ry :3S 001: 3S -5.637426063 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.953 0.000 0.000 165.953 :1S 002: 1S -130.049881638 Ry :2S 002: 2S -9.057782350 Ry :2PP002: 2P* -5.858834027 Ry :2P 002: 2P -5.811344971 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249658 0.000000 14883.055872 14889.305531 :RTO002: 2 7.334583 0.000000 1886.293784 1893.628366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001354 :DIS : CHARGE DISTANCE ( 0.0002112 for atom 1 spin 1) 0.0001733 :BIG check (qbig,qrms,qtot) 0.704D-04 0.125D-03 0.173D-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 6.59120 DISTAN 0.0000750 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000427 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0542 Expected 0.0119 Next 0.0093 All 1.0350 :INFO : Bounds 0.527D-01 0.200D+00 0.107D+02 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 2.884 RED 1.054 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.527D-01 0.935D-02 :DIRP : |BROYD|= 0.854D-05 |PRATT|= 0.498D-04 ANGLE= 148.6 DEGREES :DIRB : |BROYD|= 0.258D-04 |PRATT|= 0.190D-03 ANGLE= 144.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.796 0.000 0.000 13.796 partial forces :FOR002: 2.ATOM 5.329 0.000 0.000 -5.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.965 7.965 7.965 partial forces :FCA002: 2.ATOM -3.077 -3.077 -3.077 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.965123889 7.965123889 7.965123889 partial forces :FGL002: 2.ATOM -3.076699420 -3.076699420 -3.076699420 partial forces ------- FeSi.scf0 -------- --------- :ITE594:594. 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 = 0.64163E+00 :EFG001: EFG = 2.18744 *10**21 V / m**2 V20 TOT/SRF= 1.89438 0.10487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09372 0.00000 0.00000 -1.09372 0.00000 0.00000 0.00000 -1.09372 0.00000 0.00000 -1.09372 0.00000 0.00000 0.00000 2.18744 0.00000 0.00000 2.18744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14881 *10**21 V / m**2 V20 TOT/SRF= -2.72695 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 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14881 0.00000 0.00000 -3.14881 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 102.179 0.000 0.000 102.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.285 0.000 0.000 -171.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582556E-03 :DEN : DENSITY INTEGRALS = -5375.922050 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549131 -3.1549131 -3.1549131 -3.1508848 -3.1428862 :EIG00006: -3.1428862 -3.1428862 -3.1392027 -3.1392027 -3.1378223 :EIG00011: -3.1378223 -3.1378223 -0.1816118 0.2046578 0.2046578 :EIG00016: 0.2046578 0.4034258 0.4034258 0.4034258 0.5112921 :EIG00021: 0.5112921 0.5112921 0.5394746 0.5586905 0.5586905 :EIG00026: 0.5749602 0.5749602 0.5749602 0.6183849 0.6183849 :EIG00031: 0.6183849 0.7232143 0.7232143 0.7232143 0.7329857 :EIG00036: 0.7329857 0.7885194 0.7885194 0.7885195 0.9752440 :EIG00041: 0.9752440 0.9752440 1.0165378 1.0165378 1.0605751 :EIG00046: 1.0605751 1.0605751 1.1734468 1.2534631 1.2534631 :EIG00051: 1.2534631 1.3936556 1.3936556 1.3936556 1.4909939 :EIG00056: 1.5382661 1.5428564 1.5428564 1.5428564 1.8746334 :EIG00061: 1.8746334 2.0497543 2.0497543 2.0497543 2.1083612 :EIG00066: 2.1495547 2.1495547 2.2018665 2.2018665 2.2018665 :EIG00071: 2.3173073 2.3173073 2.3173073 2.4747080 2.4747080 :EIG00076: 2.4747080 2.5105405 2.5105405 2.5434622 2.5434622 :EIG00081: 2.5434622 2.7228988 2.7228988 2.7228988 2.7759890 :EIG00086: 2.8891176 2.8891176 2.8891176 2.9038003 2.9313530 :EIG00091: 2.9313530 2.9313530 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568992 0.601120 2.00000000 :BAN00027: 27 0.570591 0.627618 2.00000000 :BAN00028: 28 0.570591 0.627618 2.00000000 :BAN00029: 29 0.601935 0.688492 2.00000000 :BAN00030: 30 0.615248 0.688492 2.00000000 :BAN00031: 31 0.618385 0.691338 2.00000000 :BAN00032: 32 0.653889 0.723214 2.00000000 :BAN00033: 33 0.672247 0.723214 2.00000000 :BAN00034: 34 0.672247 0.731689 2.00000000 :BAN00035: 35 0.694583 0.739387 2.00000000 :BAN00036: 36 0.694583 0.742357 2.00000000 :BAN00037: 37 0.749866 0.790529 0.00000000 :BAN00038: 38 0.753711 0.790529 0.00000000 :BAN00039: 39 0.774766 0.889403 0.00000000 :BAN00040: 40 0.774766 0.975244 0.00000000 :BAN00041: 41 0.900765 1.176807 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4441 6.1747 0.0240 2.1534 4.2907 0.0000 1.4053 2.5710 2.1984 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2269 0.4657 0.3731 6.1746 0.6306 0.0240 0.5306 :VZZ001: EFG INSIDE SPHERE 1 = 2.018723 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2186 0.9167 0.4324 0.1566 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.311080 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.195674627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8026444008 = 26.2202478495 sum_i Sigma_oo(i)*n(i)/2= 81.341911674 *n/2= 81.4345981917 :EORB -1.06777481354 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.381 0.000 0.000 -88.381 :1S 001: 1S -513.042898231 Ry :2S 001: 2S -58.974973965 Ry :2PP001: 2P* -50.676533801 Ry :2P 001: 2P -49.759163698 Ry :3S 001: 3S -5.637425608 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.955 0.000 0.000 165.955 :1S 002: 1S -130.049881799 Ry :2S 002: 2S -9.057782569 Ry :2PP002: 2P* -5.858834241 Ry :2P 002: 2P -5.811345184 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249658 0.000000 14883.055865 14889.305524 :RTO002: 2 7.334585 0.000000 1886.293783 1893.628368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001368 :DIS : CHARGE DISTANCE ( 0.0002133 for atom 1 spin 1) 0.0001750 :BIG check (qbig,qrms,qtot) 0.711D-04 0.127D-03 0.175D-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 6.59119 DISTAN 0.0000757 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000431 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0097 Expected 0.0093 Next 0.0038 All 1.0096 :INFO : Bounds 0.522D-01 0.200D+00 0.262D+02 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 2.871 RED 1.010 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.522D-01 0.381D-02 :DIRP : |BROYD|= 0.288D-04 |PRATT|= 0.496D-04 ANGLE= 147.9 DEGREES :DIRB : |BROYD|= 0.897D-04 |PRATT|= 0.190D-03 ANGLE= 143.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.798 0.000 0.000 13.798 partial forces :FOR002: 2.ATOM 5.330 0.000 0.000 -5.330 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.966 7.966 7.966 partial forces :FCA002: 2.ATOM -3.077 -3.077 -3.077 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.966278589 7.966278589 7.966278589 partial forces :FGL002: 2.ATOM -3.077276771 -3.077276771 -3.077276771 partial forces ------- FeSi.scf0 -------- --------- :ITE595:595. 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 = 0.64163E+00 :EFG001: EFG = 2.18832 *10**21 V / m**2 V20 TOT/SRF= 1.89514 0.10487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09416 0.00000 0.00000 -1.09416 0.00000 0.00000 0.00000 -1.09416 0.00000 0.00000 -1.09416 0.00000 0.00000 0.00000 2.18832 0.00000 0.00000 2.18832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14881 *10**21 V / m**2 V20 TOT/SRF= -2.72695 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 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14881 0.00000 0.00000 -3.14881 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 102.188 0.000 0.000 102.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.291 0.000 0.000 -171.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582467E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582467E-03 :DEN : DENSITY INTEGRALS = -5375.922157 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549129 -3.1549129 -3.1549129 -3.1508846 -3.1428845 :EIG00006: -3.1428845 -3.1428845 -3.1392009 -3.1392009 -3.1378205 :EIG00011: -3.1378205 -3.1378205 -0.1816118 0.2046579 0.2046579 :EIG00016: 0.2046579 0.4034262 0.4034262 0.4034262 0.5112922 :EIG00021: 0.5112922 0.5112922 0.5394748 0.5586911 0.5586911 :EIG00026: 0.5749613 0.5749613 0.5749613 0.6183859 0.6183859 :EIG00031: 0.6183859 0.7232153 0.7232153 0.7232153 0.7329873 :EIG00036: 0.7329873 0.7885202 0.7885202 0.7885202 0.9752441 :EIG00041: 0.9752441 0.9752441 1.0165384 1.0165384 1.0605759 :EIG00046: 1.0605759 1.0605759 1.1734470 1.2534636 1.2534636 :EIG00051: 1.2534636 1.3936557 1.3936557 1.3936557 1.4909937 :EIG00056: 1.5382663 1.5428566 1.5428566 1.5428566 1.8746336 :EIG00061: 1.8746336 2.0497543 2.0497543 2.0497543 2.1083613 :EIG00066: 2.1495548 2.1495548 2.2018664 2.2018664 2.2018664 :EIG00071: 2.3173075 2.3173075 2.3173075 2.4747082 2.4747082 :EIG00076: 2.4747082 2.5105405 2.5105405 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7228991 2.7228991 2.7228991 2.7759891 :EIG00086: 2.8891179 2.8891179 2.8891179 2.9038002 2.9313531 :EIG00091: 2.9313531 2.9313531 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568993 0.601121 2.00000000 :BAN00027: 27 0.570592 0.627619 2.00000000 :BAN00028: 28 0.570592 0.627619 2.00000000 :BAN00029: 29 0.601936 0.688494 2.00000000 :BAN00030: 30 0.615249 0.688494 2.00000000 :BAN00031: 31 0.618386 0.691339 2.00000000 :BAN00032: 32 0.653890 0.723215 2.00000000 :BAN00033: 33 0.672248 0.723215 2.00000000 :BAN00034: 34 0.672248 0.731691 2.00000000 :BAN00035: 35 0.694584 0.739389 2.00000000 :BAN00036: 36 0.694584 0.742358 2.00000000 :BAN00037: 37 0.749867 0.790530 0.00000000 :BAN00038: 38 0.753712 0.790530 0.00000000 :BAN00039: 39 0.774767 0.889403 0.00000000 :BAN00040: 40 0.774767 0.975244 0.00000000 :BAN00041: 41 0.900766 1.176807 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4441 6.1747 0.0240 2.1534 4.2907 0.0000 1.4053 2.5710 2.1984 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2269 0.4657 0.3731 6.1746 0.6306 0.0240 0.5306 :VZZ001: EFG INSIDE SPHERE 1 = 2.018436 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2186 0.9167 0.4324 0.1566 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.311080 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.195614090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8026444008 = 26.2202478495 sum_i Sigma_oo(i)*n(i)/2= 81.341911674 *n/2= 81.4345981917 :EORB -1.06777481354 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.386 0.000 0.000 -88.386 :1S 001: 1S -513.042896883 Ry :2S 001: 2S -58.974972427 Ry :2PP001: 2P* -50.676532282 Ry :2P 001: 2P -49.759162179 Ry :3S 001: 3S -5.637424320 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.958 0.000 0.000 165.958 :1S 002: 1S -130.049882138 Ry :2S 002: 2S -9.057783163 Ry :2PP002: 2P* -5.858834814 Ry :2P 002: 2P -5.811345758 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249658 0.000000 14883.055844 14889.305502 :RTO002: 2 7.334593 0.000000 1886.293781 1893.628373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001409 :DIS : CHARGE DISTANCE ( 0.0002190 for atom 1 spin 1) 0.0001800 :BIG check (qbig,qrms,qtot) 0.730D-04 0.130D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.59117 DISTAN 0.0000782 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000444 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.286D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0314 Expected 0.0038 Next 0.0040 All 1.0308 :INFO : Bounds 0.506D-01 0.200D+00 0.253D+02 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 2.861 RED 1.031 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.506D-01 0.395D-02 :DIRP : |BROYD|= 0.146D-05 |PRATT|= 0.495D-04 ANGLE= 140.6 DEGREES :DIRB : |BROYD|= 0.551D-05 |PRATT|= 0.190D-03 ANGLE= 141.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917913 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.802 0.000 0.000 13.802 partial forces :FOR002: 2.ATOM 5.333 0.000 0.000 -5.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.969 7.969 7.969 partial forces :FCA002: 2.ATOM -3.079 -3.079 -3.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.968587990 7.968587990 7.968587990 partial forces :FGL002: 2.ATOM -3.079008821 -3.079008821 -3.079008821 partial forces ------- FeSi.scf0 -------- --------- :ITE596:596. 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 = 0.64163E+00 :EFG001: EFG = 2.18832 *10**21 V / m**2 V20 TOT/SRF= 1.89514 0.10487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09416 0.00000 0.00000 -1.09416 0.00000 0.00000 0.00000 -1.09416 0.00000 0.00000 -1.09416 0.00000 0.00000 0.00000 2.18832 0.00000 0.00000 2.18832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14880 *10**21 V / m**2 V20 TOT/SRF= -2.72694 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 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14880 0.00000 0.00000 -3.14880 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 102.188 0.000 0.000 102.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.291 0.000 0.000 -171.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582463E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582463E-03 :DEN : DENSITY INTEGRALS = -5375.922159 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549129 -3.1549129 -3.1549129 -3.1508846 -3.1428844 :EIG00006: -3.1428844 -3.1428844 -3.1392008 -3.1392008 -3.1378204 :EIG00011: -3.1378204 -3.1378204 -0.1816118 0.2046578 0.2046578 :EIG00016: 0.2046578 0.4034262 0.4034262 0.4034262 0.5112922 :EIG00021: 0.5112922 0.5112922 0.5394748 0.5586911 0.5586911 :EIG00026: 0.5749614 0.5749614 0.5749614 0.6183860 0.6183860 :EIG00031: 0.6183860 0.7232153 0.7232153 0.7232153 0.7329874 :EIG00036: 0.7329874 0.7885202 0.7885202 0.7885202 0.9752440 :EIG00041: 0.9752440 0.9752440 1.0165384 1.0165384 1.0605760 :EIG00046: 1.0605760 1.0605760 1.1734470 1.2534636 1.2534636 :EIG00051: 1.2534636 1.3936557 1.3936557 1.3936557 1.4909937 :EIG00056: 1.5382663 1.5428566 1.5428566 1.5428566 1.8746336 :EIG00061: 1.8746336 2.0497543 2.0497543 2.0497543 2.1083612 :EIG00066: 2.1495547 2.1495547 2.2018663 2.2018663 2.2018663 :EIG00071: 2.3173075 2.3173075 2.3173075 2.4747082 2.4747082 :EIG00076: 2.4747082 2.5105405 2.5105405 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7228991 2.7228991 2.7228991 2.7759891 :EIG00086: 2.8891179 2.8891179 2.8891179 2.9038001 2.9313531 :EIG00091: 2.9313531 2.9313531 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568993 0.601121 2.00000000 :BAN00027: 27 0.570592 0.627619 2.00000000 :BAN00028: 28 0.570592 0.627619 2.00000000 :BAN00029: 29 0.601936 0.688494 2.00000000 :BAN00030: 30 0.615249 0.688494 2.00000000 :BAN00031: 31 0.618386 0.691339 2.00000000 :BAN00032: 32 0.653890 0.723215 2.00000000 :BAN00033: 33 0.672248 0.723215 2.00000000 :BAN00034: 34 0.672248 0.731691 2.00000000 :BAN00035: 35 0.694584 0.739389 2.00000000 :BAN00036: 36 0.694584 0.742358 2.00000000 :BAN00037: 37 0.749867 0.790530 0.00000000 :BAN00038: 38 0.753712 0.790530 0.00000000 :BAN00039: 39 0.774767 0.889403 0.00000000 :BAN00040: 40 0.774767 0.975244 0.00000000 :BAN00041: 41 0.900766 1.176807 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4441 6.1747 0.0240 2.1534 4.2907 0.0000 1.4053 2.5710 2.1984 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2269 0.4657 0.3731 6.1746 0.6306 0.0240 0.5306 :VZZ001: EFG INSIDE SPHERE 1 = 2.018422 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2186 0.9167 0.4324 0.1566 0.5688 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.311078 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000012 :SUM : SUM OF EIGENVALUES = -51.195602609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8026444008 = 26.2202478495 sum_i Sigma_oo(i)*n(i)/2= 81.341911674 *n/2= 81.4345981917 :EORB -1.06777481354 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.386 0.000 0.000 -88.386 :1S 001: 1S -513.042896844 Ry :2S 001: 2S -58.974972378 Ry :2PP001: 2P* -50.676532234 Ry :2P 001: 2P -49.759162130 Ry :3S 001: 3S -5.637424262 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.958 0.000 0.000 165.958 :1S 002: 1S -130.049882210 Ry :2S 002: 2S -9.057783227 Ry :2PP002: 2P* -5.858834879 Ry :2P 002: 2P -5.811345823 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249658 0.000000 14883.055845 14889.305503 :RTO002: 2 7.334593 0.000000 1886.293781 1893.628375 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917913 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001412 :DIS : CHARGE DISTANCE ( 0.0002173 for atom 1 spin 1) 0.0001793 :BIG check (qbig,qrms,qtot) 0.724D-04 0.130D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.59116 DISTAN 0.0000782 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000443 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.285D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9992 Expected 0.0040 Next 0.0023 All 0.9982 :INFO : Bounds 0.507D-01 0.200D+00 0.440D+02 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 2.846 RED 0.999 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.507D-01 0.227D-02 :DIRP : |BROYD|= 0.212D-05 |PRATT|= 0.493D-04 ANGLE= 125.8 DEGREES :DIRB : |BROYD|= 0.548D-05 |PRATT|= 0.190D-03 ANGLE= 104.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.802 0.000 0.000 13.802 partial forces :FOR002: 2.ATOM 5.333 0.000 0.000 -5.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.969 7.969 7.969 partial forces :FCA002: 2.ATOM -3.079 -3.079 -3.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.968587990 7.968587990 7.968587990 partial forces :FGL002: 2.ATOM -3.079008821 -3.079008821 -3.079008821 partial forces ------- FeSi.scf0 -------- --------- :ITE597:597. 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 = 0.64163E+00 :EFG001: EFG = 2.18842 *10**21 V / m**2 V20 TOT/SRF= 1.89523 0.10487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09421 0.00000 0.00000 -1.09421 0.00000 0.00000 0.00000 -1.09421 0.00000 0.00000 -1.09421 0.00000 0.00000 0.00000 2.18842 0.00000 0.00000 2.18842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14881 *10**21 V / m**2 V20 TOT/SRF= -2.72695 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14881 0.00000 0.00000 -3.14881 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 102.189 0.000 0.000 102.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.291 0.000 0.000 -171.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582458E-03 :DEN : DENSITY INTEGRALS = -5375.922131 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549133 -3.1549133 -3.1549133 -3.1508850 -3.1428846 :EIG00006: -3.1428846 -3.1428846 -3.1392011 -3.1392011 -3.1378207 :EIG00011: -3.1378207 -3.1378207 -0.1816117 0.2046579 0.2046579 :EIG00016: 0.2046579 0.4034262 0.4034262 0.4034262 0.5112921 :EIG00021: 0.5112921 0.5112921 0.5394746 0.5586910 0.5586910 :EIG00026: 0.5749612 0.5749612 0.5749612 0.6183859 0.6183859 :EIG00031: 0.6183859 0.7232152 0.7232152 0.7232152 0.7329872 :EIG00036: 0.7329872 0.7885200 0.7885200 0.7885200 0.9752440 :EIG00041: 0.9752440 0.9752440 1.0165383 1.0165383 1.0605759 :EIG00046: 1.0605759 1.0605759 1.1734470 1.2534636 1.2534636 :EIG00051: 1.2534636 1.3936558 1.3936558 1.3936558 1.4909937 :EIG00056: 1.5382663 1.5428566 1.5428566 1.5428566 1.8746337 :EIG00061: 1.8746337 2.0497544 2.0497544 2.0497544 2.1083613 :EIG00066: 2.1495548 2.1495548 2.2018664 2.2018664 2.2018664 :EIG00071: 2.3173075 2.3173075 2.3173075 2.4747083 2.4747083 :EIG00076: 2.4747083 2.5105405 2.5105405 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7228991 2.7228991 2.7228991 2.7759892 :EIG00086: 2.8891179 2.8891179 2.8891179 2.9038002 2.9313531 :EIG00091: 2.9313532 2.9313532 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568993 0.601121 2.00000000 :BAN00027: 27 0.570592 0.627619 2.00000000 :BAN00028: 28 0.570592 0.627619 2.00000000 :BAN00029: 29 0.601936 0.688494 2.00000000 :BAN00030: 30 0.615248 0.688494 2.00000000 :BAN00031: 31 0.618386 0.691339 2.00000000 :BAN00032: 32 0.653889 0.723215 2.00000000 :BAN00033: 33 0.672247 0.723215 2.00000000 :BAN00034: 34 0.672247 0.731691 2.00000000 :BAN00035: 35 0.694584 0.739389 2.00000000 :BAN00036: 36 0.694584 0.742358 2.00000000 :BAN00037: 37 0.749867 0.790530 0.00000000 :BAN00038: 38 0.753712 0.790530 0.00000000 :BAN00039: 39 0.774767 0.889403 0.00000000 :BAN00040: 40 0.774767 0.975244 0.00000000 :BAN00041: 41 0.900766 1.176807 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1746 0.0240 2.1533 4.2907 0.0000 1.4043 2.5720 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2267 0.4657 0.3729 6.1745 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.079127 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0722 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9167 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.312276 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.196867572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8131261565 = 26.2218273749 sum_i Sigma_oo(i)*n(i)/2= 81.3520724635 *n/2= 81.4394224099 :EORB -1.06611152805 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.386 0.000 0.000 -88.386 :1S 001: 1S -513.042897386 Ry :2S 001: 2S -58.974972875 Ry :2PP001: 2P* -50.676532740 Ry :2P 001: 2P -49.759162635 Ry :3S 001: 3S -5.637424566 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.959 0.000 0.000 165.959 :1S 002: 1S -130.049882024 Ry :2S 002: 2S -9.057783095 Ry :2PP002: 2P* -5.858834743 Ry :2P 002: 2P -5.811345687 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249446 0.000000 14883.055848 14889.305294 :RTO002: 2 7.334444 0.000000 1886.293780 1893.628225 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6626082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001374 :DIS : CHARGE DISTANCE ( 0.0003943 for atom 1 spin 1) 0.0002658 :BIG check (qbig,qrms,qtot) 0.131D-03 0.209D-03 0.266D-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 6.59117 DISTAN 0.0000575 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000600 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0895 Expected 0.0023 Next 0.0169 All 1.3200 :INFO : Bounds 0.384D-01 0.200D+00 0.591D+01 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 2.886 RED 1.089 PRED 0.002 NEXT 0.017 :INFO : DMIXM and Projections 0.384D-01 0.169D-01 :DIRP : |BROYD|= 0.521D-04 |PRATT|= 0.279D-04 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.190D-03 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.699863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.803 0.000 0.000 13.803 partial forces :FOR002: 2.ATOM 5.332 0.000 0.000 -5.332 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.969 7.969 7.969 partial forces :FCA002: 2.ATOM -3.078 -3.078 -3.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.969165340 7.969165340 7.969165340 partial forces :FGL002: 2.ATOM -3.078431471 -3.078431471 -3.078431471 partial forces ------- FeSi.scf0 -------- --------- :ITE598:598. 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 = 0.64163E+00 :EFG001: EFG = 2.18698 *10**21 V / m**2 V20 TOT/SRF= 1.89398 0.10486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09349 0.00000 0.00000 -1.09349 0.00000 0.00000 0.00000 -1.09349 0.00000 0.00000 -1.09349 0.00000 0.00000 0.00000 2.18698 0.00000 0.00000 2.18698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14878 *10**21 V / m**2 V20 TOT/SRF= -2.72692 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57439 0.00000 0.00000 1.57439 0.00000 0.00000 0.00000 1.57439 0.00000 0.00000 1.57439 0.00000 0.00000 0.00000 -3.14878 0.00000 0.00000 -3.14878 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 102.189 0.000 0.000 102.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.256 0.000 0.000 -171.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582594E-03 :DEN : DENSITY INTEGRALS = -5375.922249 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549127 -3.1549127 -3.1549127 -3.1508844 -3.1428855 :EIG00006: -3.1428855 -3.1428855 -3.1392020 -3.1392020 -3.1378216 :EIG00011: -3.1378216 -3.1378216 -0.1816117 0.2046580 0.2046580 :EIG00016: 0.2046580 0.4034256 0.4034256 0.4034256 0.5112925 :EIG00021: 0.5112925 0.5112925 0.5394747 0.5586907 0.5586907 :EIG00026: 0.5749603 0.5749603 0.5749603 0.6183852 0.6183852 :EIG00031: 0.6183852 0.7232145 0.7232145 0.7232145 0.7329861 :EIG00036: 0.7329861 0.7885199 0.7885199 0.7885199 0.9752445 :EIG00041: 0.9752445 0.9752445 1.0165382 1.0165382 1.0605754 :EIG00046: 1.0605754 1.0605754 1.1734467 1.2534627 1.2534627 :EIG00051: 1.2534627 1.3936556 1.3936556 1.3936556 1.4909940 :EIG00056: 1.5382660 1.5428568 1.5428568 1.5428568 1.8746334 :EIG00061: 1.8746334 2.0497546 2.0497546 2.0497546 2.1083615 :EIG00066: 2.1495548 2.1495548 2.2018668 2.2018668 2.2018668 :EIG00071: 2.3173072 2.3173072 2.3173072 2.4747078 2.4747078 :EIG00076: 2.4747078 2.5105406 2.5105406 2.5434620 2.5434620 :EIG00081: 2.5434620 2.7228986 2.7228986 2.7228986 2.7759887 :EIG00086: 2.8891177 2.8891177 2.8891177 2.9038005 2.9313534 :EIG00091: 2.9313534 2.9313534 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568992 0.601120 2.00000000 :BAN00027: 27 0.570592 0.627619 2.00000000 :BAN00028: 28 0.570592 0.627619 2.00000000 :BAN00029: 29 0.601935 0.688492 2.00000000 :BAN00030: 30 0.615248 0.688492 2.00000000 :BAN00031: 31 0.618385 0.691338 2.00000000 :BAN00032: 32 0.653889 0.723215 2.00000000 :BAN00033: 33 0.672247 0.723215 2.00000000 :BAN00034: 34 0.672247 0.731690 2.00000000 :BAN00035: 35 0.694584 0.739388 2.00000000 :BAN00036: 36 0.694584 0.742357 2.00000000 :BAN00037: 37 0.749867 0.790530 0.00000000 :BAN00038: 38 0.753712 0.790530 0.00000000 :BAN00039: 39 0.774766 0.889403 0.00000000 :BAN00040: 40 0.774766 0.975245 0.00000000 :BAN00041: 41 0.900766 1.176808 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1746 0.0240 2.1533 4.2907 0.0000 1.4043 2.5720 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2267 0.4657 0.3729 6.1745 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.079362 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0722 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9167 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.312283 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.196896204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8131261565 = 26.2218273749 sum_i Sigma_oo(i)*n(i)/2= 81.3520724635 *n/2= 81.4394224099 :EORB -1.06611152805 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.385 0.000 0.000 -88.385 :1S 001: 1S -513.042894792 Ry :2S 001: 2S -58.974971461 Ry :2PP001: 2P* -50.676531152 Ry :2P 001: 2P -49.759161063 Ry :3S 001: 3S -5.637424895 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.929 0.000 0.000 165.929 :1S 002: 1S -130.049879742 Ry :2S 002: 2S -9.057781256 Ry :2PP002: 2P* -5.858832876 Ry :2P 002: 2P -5.811343822 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249452 0.000000 14883.055846 14889.305299 :RTO002: 2 7.334435 0.000000 1886.293780 1893.628216 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6626066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914512 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001324 :DIS : CHARGE DISTANCE ( 0.0003944 for atom 1 spin 1) 0.0002634 :BIG check (qbig,qrms,qtot) 0.131D-03 0.208D-03 0.263D-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 6.59119 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000599 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9796 Expected 0.0169 Next 0.0060 All 0.9970 :INFO : Bounds 0.385D-01 0.200D+00 0.167D+02 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 3.181 RED 0.980 PRED 0.017 NEXT 0.006 :INFO : DMIXM and Projections 0.385D-01 0.598D-02 :DIRP : |BROYD|= 0.618D-04 |PRATT|= 0.296D-04 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.190D-03 ANGLE= 97.0 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.699864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.804 0.000 0.000 13.804 partial forces :FOR002: 2.ATOM 5.327 0.000 0.000 -5.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.970 7.970 7.970 partial forces :FCA002: 2.ATOM -3.076 -3.076 -3.076 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.969742691 7.969742691 7.969742691 partial forces :FGL002: 2.ATOM -3.075544720 -3.075544720 -3.075544720 partial forces ------- FeSi.scf0 -------- --------- :ITE599:599. 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 = 0.64163E+00 :EFG001: EFG = 2.18858 *10**21 V / m**2 V20 TOT/SRF= 1.89537 0.10487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09429 0.00000 0.00000 -1.09429 0.00000 0.00000 0.00000 -1.09429 0.00000 0.00000 -1.09429 0.00000 0.00000 0.00000 2.18858 0.00000 0.00000 2.18858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38445E+00 :EFG002: EFG = -3.14880 *10**21 V / m**2 V20 TOT/SRF= -2.72694 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14880 0.00000 0.00000 -3.14880 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 102.197 0.000 0.000 102.197 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.283 0.000 0.000 -171.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582432E-03 :DEN : DENSITY INTEGRALS = -5375.922189 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96495 -0.82467 v5,v5c,v5x 0.14028 0.96495 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549135 -3.1549135 -3.1549135 -3.1508852 -3.1428843 :EIG00006: -3.1428843 -3.1428843 -3.1392008 -3.1392008 -3.1378204 :EIG00011: -3.1378204 -3.1378204 -0.1816116 0.2046580 0.2046580 :EIG00016: 0.2046580 0.4034261 0.4034261 0.4034261 0.5112922 :EIG00021: 0.5112922 0.5112922 0.5394745 0.5586911 0.5586911 :EIG00026: 0.5749613 0.5749613 0.5749613 0.6183860 0.6183860 :EIG00031: 0.6183860 0.7232152 0.7232152 0.7232152 0.7329875 :EIG00036: 0.7329875 0.7885200 0.7885200 0.7885200 0.9752441 :EIG00041: 0.9752441 0.9752441 1.0165384 1.0165384 1.0605761 :EIG00046: 1.0605761 1.0605761 1.1734469 1.2534635 1.2534635 :EIG00051: 1.2534635 1.3936559 1.3936559 1.3936559 1.4909937 :EIG00056: 1.5382663 1.5428568 1.5428568 1.5428568 1.8746338 :EIG00061: 1.8746338 2.0497545 2.0497545 2.0497545 2.1083614 :EIG00066: 2.1495549 2.1495549 2.2018665 2.2018665 2.2018665 :EIG00071: 2.3173076 2.3173076 2.3173076 2.4747083 2.4747083 :EIG00076: 2.4747083 2.5105407 2.5105407 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7228992 2.7228992 2.7228992 2.7759892 :EIG00086: 2.8891180 2.8891180 2.8891180 2.9038002 2.9313533 :EIG00091: 2.9313533 2.9313533 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568993 0.601121 2.00000000 :BAN00027: 27 0.570592 0.627619 2.00000000 :BAN00028: 28 0.570592 0.627619 2.00000000 :BAN00029: 29 0.601936 0.688494 2.00000000 :BAN00030: 30 0.615249 0.688494 2.00000000 :BAN00031: 31 0.618386 0.691339 2.00000000 :BAN00032: 32 0.653889 0.723215 2.00000000 :BAN00033: 33 0.672247 0.723215 2.00000000 :BAN00034: 34 0.672247 0.731691 2.00000000 :BAN00035: 35 0.694584 0.739389 2.00000000 :BAN00036: 36 0.694584 0.742358 2.00000000 :BAN00037: 37 0.749867 0.790530 0.00000000 :BAN00038: 38 0.753712 0.790530 0.00000000 :BAN00039: 39 0.774767 0.889403 0.00000000 :BAN00040: 40 0.774767 0.975244 0.00000000 :BAN00041: 41 0.900766 1.176807 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1746 0.0240 2.1533 4.2907 0.0000 1.4043 2.5720 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2267 0.4657 0.3729 6.1745 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.079018 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0722 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7504 0.2187 0.9167 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.312279 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.196862216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8131261565 = 26.2218273749 sum_i Sigma_oo(i)*n(i)/2= 81.3520724635 *n/2= 81.4394224099 :EORB -1.06611152805 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.390 0.000 0.000 -88.390 :1S 001: 1S -513.042896610 Ry :2S 001: 2S -58.974972322 Ry :2PP001: 2P* -50.676532152 Ry :2P 001: 2P -49.759162051 Ry :3S 001: 3S -5.637424446 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.950 0.000 0.000 165.950 :1S 002: 1S -130.049881015 Ry :2S 002: 2S -9.057782545 Ry :2PP002: 2P* -5.858834160 Ry :2P 002: 2P -5.811345106 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249447 0.000000 14883.055836 14889.305284 :RTO002: 2 7.334443 0.000000 1886.293778 1893.628220 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6626083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8372503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001370 :DIS : CHARGE DISTANCE ( 0.0003949 for atom 1 spin 1) 0.0002660 :BIG check (qbig,qrms,qtot) 0.132D-03 0.209D-03 0.266D-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 6.59116 DISTAN 0.0000577 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000600 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0237 Expected 0.0060 Next 0.1892 All 1.0044 :INFO : Bounds 0.383D-01 0.200D+00 0.528D+00 0.383D-01 :DIRM : MEMORY 8/8 RESCALE 3.545 RED 1.024 PRED 0.006 NEXT 0.189 :INFO : DMIXM and Projections 0.383D-01 0.189D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.343D-04 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.288D-02 |PRATT|= 0.191D-03 ANGLE= 76.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6842596 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.699863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.807 0.000 0.000 13.807 partial forces :FOR002: 2.ATOM 5.333 0.000 0.000 -5.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.971 7.971 7.971 partial forces :FCA002: 2.ATOM -3.079 -3.079 -3.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.971474741 7.971474741 7.971474741 partial forces :FGL002: 2.ATOM -3.079008821 -3.079008821 -3.079008821 partial forces ------- FeSi.scf0 -------- --------- :ITE600:600. 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 = 0.64162E+00 :EFG001: EFG = 2.16286 *10**21 V / m**2 V20 TOT/SRF= 1.87309 0.10478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08143 0.00000 0.00000 -1.08143 0.00000 0.00000 0.00000 -1.08143 0.00000 0.00000 -1.08143 0.00000 0.00000 0.00000 2.16286 0.00000 0.00000 2.16286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38446E+00 :EFG002: EFG = -3.14877 *10**21 V / m**2 V20 TOT/SRF= -2.72691 0.05537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57438 0.00000 0.00000 1.57438 0.00000 0.00000 0.00000 1.57438 0.00000 0.00000 1.57438 0.00000 0.00000 0.00000 -3.14877 0.00000 0.00000 -3.14877 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 101.947 0.000 0.000 101.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.057 0.000 0.000 -171.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585207E-03 :DEN : DENSITY INTEGRALS = -5375.918920 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96496 -0.82468 v5,v5c,v5x 0.14028 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549249 -3.1549249 -3.1549249 -3.1508962 -3.1429377 :EIG00006: -3.1429377 -3.1429377 -3.1392543 -3.1392543 -3.1378735 :EIG00011: -3.1378735 -3.1378735 -0.1816123 0.2046562 0.2046562 :EIG00016: 0.2046562 0.4034155 0.4034155 0.4034155 0.5112861 :EIG00021: 0.5112861 0.5112861 0.5394648 0.5586725 0.5586725 :EIG00026: 0.5749269 0.5749269 0.5749269 0.6183562 0.6183562 :EIG00031: 0.6183562 0.7231841 0.7231841 0.7231841 0.7329376 :EIG00036: 0.7329376 0.7884951 0.7884951 0.7884951 0.9752401 :EIG00041: 0.9752401 0.9752401 1.0165214 1.0165214 1.0605511 :EIG00046: 1.0605511 1.0605511 1.1734409 1.2534481 1.2534481 :EIG00051: 1.2534481 1.3936521 1.3936521 1.3936521 1.4909980 :EIG00056: 1.5382603 1.5428509 1.5428509 1.5428509 1.8746278 :EIG00061: 1.8746278 2.0497535 2.0497535 2.0497535 2.1083609 :EIG00066: 2.1495541 2.1495541 2.2018704 2.2018704 2.2018704 :EIG00071: 2.3173018 2.3173018 2.3173018 2.4747020 2.4747020 :EIG00076: 2.4747020 2.5105411 2.5105411 2.5434518 2.5434518 :EIG00081: 2.5434518 2.7228888 2.7228888 2.7228888 2.7759843 :EIG00086: 2.8891078 2.8891078 2.8891078 2.9038027 2.9313506 :EIG00091: 2.9313506 2.9313506 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568965 0.601094 2.00000000 :BAN00027: 27 0.570564 0.627593 2.00000000 :BAN00028: 28 0.570564 0.627593 2.00000000 :BAN00029: 29 0.601908 0.688448 2.00000000 :BAN00030: 30 0.615228 0.688448 2.00000000 :BAN00031: 31 0.618356 0.691306 2.00000000 :BAN00032: 32 0.653866 0.723184 2.00000000 :BAN00033: 33 0.672222 0.723184 2.00000000 :BAN00034: 34 0.672222 0.731642 2.00000000 :BAN00035: 35 0.694564 0.739353 2.00000000 :BAN00036: 36 0.694564 0.742328 2.00000000 :BAN00037: 37 0.749835 0.790506 0.00000000 :BAN00038: 38 0.753682 0.790506 0.00000000 :BAN00039: 39 0.774734 0.889381 0.00000000 :BAN00040: 40 0.774734 0.975240 0.00000000 :BAN00041: 41 0.900738 1.176812 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74233 :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 = 0.81431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1748 0.0240 2.1533 4.2907 0.0000 1.4043 2.5722 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2267 0.4657 0.3729 6.1747 0.6306 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.086680 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7507 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.312374 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.198762949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8131261565 = 26.2218273749 sum_i Sigma_oo(i)*n(i)/2= 81.3520724635 *n/2= 81.4394224099 :EORB -1.06611152805 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.260 0.000 0.000 -88.260 :1S 001: 1S -513.042938356 Ry :2S 001: 2S -58.975020328 Ry :2PP001: 2P* -50.676579495 Ry :2P 001: 2P -49.759209446 Ry :3S 001: 3S -5.637464979 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.801 0.000 0.000 165.801 :1S 002: 1S -130.049866888 Ry :2S 002: 2S -9.057762274 Ry :2PP002: 2P* -5.858814395 Ry :2P 002: 2P -5.811325331 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249454 0.000000 14883.056563 14889.306017 :RTO002: 2 7.334209 0.000000 1886.293840 1893.628048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6842589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0002075 for atom 1 spin 1) 0.0001114 :BIG check (qbig,qrms,qtot) 0.692D-04 0.104D-03 0.111D-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 6.59193 DISTAN 0.0000668 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000494 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0045 Expected 0.1892 Next 0.1961 All 0.8364 :INFO : Bounds 0.458D-01 0.200D+00 0.510D+00 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 3.603 RED 1.004 PRED 0.189 NEXT 0.196 :INFO : DMIXM and Projections 0.458D-01 0.196D+00 :DIRP : |BROYD|= 0.286D-04 |PRATT|= 0.483D-04 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.573D-04 |PRATT|= 0.191D-03 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6842748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.699925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.687 0.000 0.000 13.687 partial forces :FOR002: 2.ATOM 5.256 0.000 0.000 -5.256 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.902 7.902 7.902 partial forces :FCA002: 2.ATOM -3.035 -3.035 -3.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.902192713 7.902192713 7.902192713 partial forces :FGL002: 2.ATOM -3.034552853 -3.034552853 -3.034552853 partial forces ------- FeSi.scf0 -------- --------- :ITE601:601. 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 = 0.64162E+00 :EFG001: EFG = 2.16393 *10**21 V / m**2 V20 TOT/SRF= 1.87402 0.10478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08197 0.00000 0.00000 -1.08197 0.00000 0.00000 0.00000 -1.08197 0.00000 0.00000 -1.08197 0.00000 0.00000 0.00000 2.16393 0.00000 0.00000 2.16393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38446E+00 :EFG002: EFG = -3.14879 *10**21 V / m**2 V20 TOT/SRF= -2.72694 0.05538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 1.57440 0.00000 0.00000 1.57440 0.00000 0.00000 0.00000 -3.14879 0.00000 0.00000 -3.14879 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 101.960 0.000 0.000 101.960 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.061 0.000 0.000 -171.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894537E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585156E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585156E-03 :DEN : DENSITY INTEGRALS = -5375.918714 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96496 -0.82468 v5,v5c,v5x 0.14028 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549277 -3.1549277 -3.1549277 -3.1508989 -3.1429404 :EIG00006: -3.1429404 -3.1429404 -3.1392570 -3.1392570 -3.1378762 :EIG00011: -3.1378762 -3.1378762 -0.1816116 0.2046568 0.2046568 :EIG00016: 0.2046568 0.4034156 0.4034156 0.4034156 0.5112854 :EIG00021: 0.5112854 0.5112854 0.5394634 0.5586716 0.5586716 :EIG00026: 0.5749254 0.5749254 0.5749254 0.6183552 0.6183552 :EIG00031: 0.6183552 0.7231823 0.7231823 0.7231823 0.7329354 :EIG00036: 0.7329354 0.7884931 0.7884931 0.7884931 0.9752396 :EIG00041: 0.9752396 0.9752396 1.0165207 1.0165207 1.0605504 :EIG00046: 1.0605504 1.0605504 1.1734408 1.2534479 1.2534479 :EIG00051: 1.2534479 1.3936528 1.3936528 1.3936528 1.4909984 :EIG00056: 1.5382606 1.5428513 1.5428513 1.5428513 1.8746284 :EIG00061: 1.8746284 2.0497541 2.0497541 2.0497541 2.1083612 :EIG00066: 2.1495549 2.1495549 2.2018712 2.2018712 2.2018712 :EIG00071: 2.3173023 2.3173023 2.3173023 2.4747025 2.4747025 :EIG00076: 2.4747025 2.5105420 2.5105420 2.5434522 2.5434522 :EIG00081: 2.5434522 2.7228892 2.7228892 2.7228892 2.7759849 :EIG00086: 2.8891078 2.8891078 2.8891078 2.9038029 2.9313511 :EIG00091: 2.9313511 2.9313511 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568963 0.601093 2.00000000 :BAN00027: 27 0.570563 0.627591 2.00000000 :BAN00028: 28 0.570563 0.627591 2.00000000 :BAN00029: 29 0.601906 0.688446 2.00000000 :BAN00030: 30 0.615227 0.688446 2.00000000 :BAN00031: 31 0.618355 0.691304 2.00000000 :BAN00032: 32 0.653864 0.723182 2.00000000 :BAN00033: 33 0.672220 0.723182 2.00000000 :BAN00034: 34 0.672220 0.731639 2.00000000 :BAN00035: 35 0.694562 0.739351 2.00000000 :BAN00036: 36 0.694562 0.742326 2.00000000 :BAN00037: 37 0.749833 0.790504 0.00000000 :BAN00038: 38 0.753680 0.790504 0.00000000 :BAN00039: 39 0.774732 0.889380 0.00000000 :BAN00040: 40 0.774732 0.975240 0.00000000 :BAN00041: 41 0.900737 1.176812 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74233 :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 = 0.81430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1748 0.0240 2.1533 4.2907 0.0000 1.4043 2.5722 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2267 0.4657 0.3729 6.1747 0.6306 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.086681 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7504 0.2187 0.9166 0.4322 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.312392 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.198871205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8131261565 = 26.2218273749 sum_i Sigma_oo(i)*n(i)/2= 81.3520724635 *n/2= 81.4394224099 :EORB -1.06611152805 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.269 0.000 0.000 -88.269 :1S 001: 1S -513.042942622 Ry :2S 001: 2S -58.975024422 Ry :2PP001: 2P* -50.676583631 Ry :2P 001: 2P -49.759213579 Ry :3S 001: 3S -5.637467863 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.804 0.000 0.000 165.804 :1S 002: 1S -130.049863977 Ry :2S 002: 2S -9.057760315 Ry :2PP002: 2P* -5.858812368 Ry :2P 002: 2P -5.811323307 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249452 0.000000 14883.056554 14889.306006 :RTO002: 2 7.334191 0.000000 1886.293830 1893.628021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6842746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0001907 for atom 1 spin 1) 0.0001014 :BIG check (qbig,qrms,qtot) 0.636D-04 0.955D-04 0.101D-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 6.59194 DISTAN 0.0000662 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000481 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9813 Expected 0.1961 Next 0.1619 All 0.9737 :INFO : Bounds 0.471D-01 0.200D+00 0.618D+00 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 0.981 PRED 0.196 NEXT 0.162 :INFO : DMIXM and Projections 0.471D-01 0.162D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.497D-04 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.393D-03 |PRATT|= 0.191D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.699928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.691 0.000 0.000 13.691 partial forces :FOR002: 2.ATOM 5.257 0.000 0.000 -5.257 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.905 7.905 7.905 partial forces :FCA002: 2.ATOM -3.035 -3.035 -3.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.904502114 7.904502114 7.904502114 partial forces :FGL002: 2.ATOM -3.035130203 -3.035130203 -3.035130203 partial forces ------- FeSi.scf0 -------- --------- :ITE602:602. 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 = 0.64162E+00 :EFG001: EFG = 2.17014 *10**21 V / m**2 V20 TOT/SRF= 1.87940 0.10479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08507 0.00000 0.00000 -1.08507 0.00000 0.00000 0.00000 -1.08507 0.00000 0.00000 -1.08507 0.00000 0.00000 0.00000 2.17014 0.00000 0.00000 2.17014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38446E+00 :EFG002: EFG = -3.14890 *10**21 V / m**2 V20 TOT/SRF= -2.72702 0.05538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57445 0.00000 0.00000 1.57445 0.00000 0.00000 0.00000 1.57445 0.00000 0.00000 1.57445 0.00000 0.00000 0.00000 -3.14890 0.00000 0.00000 -3.14890 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 102.031 0.000 0.000 102.031 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.083 0.000 0.000 -171.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584753E-03 :DEN : DENSITY INTEGRALS = -5375.918715 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14028 0.96496 -0.82468 v5,v5c,v5x 0.14028 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549335 -3.1549335 -3.1549335 -3.1509049 -3.1429417 :EIG00006: -3.1429417 -3.1429417 -3.1392583 -3.1392583 -3.1378775 :EIG00011: -3.1378775 -3.1378775 -0.1816091 0.2046592 0.2046592 :EIG00016: 0.2046592 0.4034171 0.4034171 0.4034171 0.5112846 :EIG00021: 0.5112846 0.5112846 0.5394609 0.5586712 0.5586712 :EIG00026: 0.5749250 0.5749250 0.5749250 0.6183557 0.6183557 :EIG00031: 0.6183557 0.7231810 0.7231810 0.7231810 0.7329352 :EIG00036: 0.7329352 0.7884908 0.7884908 0.7884908 0.9752394 :EIG00041: 0.9752394 0.9752394 1.0165212 1.0165212 1.0605518 :EIG00046: 1.0605518 1.0605518 1.1734416 1.2534492 1.2534492 :EIG00051: 1.2534492 1.3936554 1.3936554 1.3936554 1.4909994 :EIG00056: 1.5382623 1.5428535 1.5428535 1.5428535 1.8746311 :EIG00061: 1.8746311 2.0497563 2.0497563 2.0497563 2.1083627 :EIG00066: 2.1495576 2.1495576 2.2018737 2.2018737 2.2018737 :EIG00071: 2.3173047 2.3173047 2.3173047 2.4747046 2.4747046 :EIG00076: 2.4747046 2.5105448 2.5105448 2.5434546 2.5434546 :EIG00081: 2.5434546 2.7228915 2.7228915 2.7228915 2.7759874 :EIG00086: 2.8891093 2.8891093 2.8891093 2.9038038 2.9313532 :EIG00091: 2.9313532 2.9313532 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568962 0.601093 2.00000000 :BAN00027: 27 0.570562 0.627589 2.00000000 :BAN00028: 28 0.570562 0.627589 2.00000000 :BAN00029: 29 0.601907 0.688446 2.00000000 :BAN00030: 30 0.615227 0.688446 2.00000000 :BAN00031: 31 0.618356 0.691303 2.00000000 :BAN00032: 32 0.653862 0.723181 2.00000000 :BAN00033: 33 0.672219 0.723181 2.00000000 :BAN00034: 34 0.672219 0.731639 2.00000000 :BAN00035: 35 0.694559 0.739350 2.00000000 :BAN00036: 36 0.694559 0.742325 2.00000000 :BAN00037: 37 0.749831 0.790502 0.00000000 :BAN00038: 38 0.753678 0.790502 0.00000000 :BAN00039: 39 0.774730 0.889379 0.00000000 :BAN00040: 40 0.774730 0.975239 0.00000000 :BAN00041: 41 0.900737 1.176814 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74232 :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 = 0.81430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1748 0.0240 2.1533 4.2907 0.0000 1.4043 2.5722 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3467 0.2267 0.4657 0.3729 6.1747 0.6306 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.085823 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.841069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9172 0.1570 0.0137 0.3406 0.5766 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7503 0.2187 0.9166 0.4322 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.312429 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.198935855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8131261565 = 26.2218273749 sum_i Sigma_oo(i)*n(i)/2= 81.3520724635 *n/2= 81.4394224099 :EORB -1.06611152805 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.313 0.000 0.000 -88.313 :1S 001: 1S -513.042946394 Ry :2S 001: 2S -58.975028001 Ry :2PP001: 2P* -50.676587253 Ry :2P 001: 2P -49.759217197 Ry :3S 001: 3S -5.637470833 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.815 0.000 0.000 165.815 :1S 002: 1S -130.049855168 Ry :2S 002: 2S -9.057755596 Ry :2PP002: 2P* -5.858807348 Ry :2P 002: 2P -5.811318300 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249451 0.000000 14883.056397 14889.305848 :RTO002: 2 7.334164 0.000000 1886.293788 1893.627952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6621829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0001677 for atom 1 spin 1) 0.0000894 :BIG check (qbig,qrms,qtot) 0.559D-04 0.840D-04 0.894D-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 6.59191 DISTAN 0.0000600 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000441 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9120 Expected 0.1619 Next 0.1018 All 0.9167 :INFO : Bounds 0.514D-01 0.200D+00 0.982D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 0.912 PRED 0.162 NEXT 0.102 :INFO : DMIXM and Projections 0.514D-01 0.102D+00 :DIRP : |BROYD|= 0.953D-04 |PRATT|= 0.499D-04 ANGLE= 85.9 DEGREES :DIRB : |BROYD|= 0.245D-03 |PRATT|= 0.191D-03 ANGLE= 86.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.699935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.718 0.000 0.000 13.718 partial forces :FOR002: 2.ATOM 5.268 0.000 0.000 -5.268 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.920 7.920 7.920 partial forces :FCA002: 2.ATOM -3.041 -3.041 -3.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.920090570 7.920090570 7.920090570 partial forces :FGL002: 2.ATOM -3.041481056 -3.041481056 -3.041481056 partial forces ------- FeSi.scf0 -------- --------- :ITE603:603. 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 = 0.64162E+00 :EFG001: EFG = 2.17527 *10**21 V / m**2 V20 TOT/SRF= 1.88384 0.10479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08763 0.00000 0.00000 -1.08763 0.00000 0.00000 0.00000 -1.08763 0.00000 0.00000 -1.08763 0.00000 0.00000 0.00000 2.17527 0.00000 0.00000 2.17527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38447E+00 :EFG002: EFG = -3.14907 *10**21 V / m**2 V20 TOT/SRF= -2.72717 0.05539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57453 0.00000 0.00000 1.57453 0.00000 0.00000 0.00000 1.57453 0.00000 0.00000 1.57453 0.00000 0.00000 0.00000 -3.14907 0.00000 0.00000 -3.14907 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 102.098 0.000 0.000 102.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.041 0.000 0.000 -171.041 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584752E-03 :DEN : DENSITY INTEGRALS = -5375.919669 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82468 v5,v5c,v5x 0.14029 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549332 -3.1549332 -3.1549332 -3.1509046 -3.1429388 :EIG00006: -3.1429388 -3.1429388 -3.1392554 -3.1392554 -3.1378747 :EIG00011: -3.1378747 -3.1378747 -0.1816064 0.2046622 0.2046622 :EIG00016: 0.2046622 0.4034186 0.4034186 0.4034186 0.5112868 :EIG00021: 0.5112868 0.5112868 0.5394616 0.5586728 0.5586728 :EIG00026: 0.5749263 0.5749263 0.5749263 0.6183577 0.6183577 :EIG00031: 0.6183577 0.7231826 0.7231826 0.7231826 0.7329376 :EIG00036: 0.7329376 0.7884923 0.7884923 0.7884923 0.9752424 :EIG00041: 0.9752424 0.9752424 1.0165239 1.0165239 1.0605549 :EIG00046: 1.0605549 1.0605549 1.1734436 1.2534505 1.2534505 :EIG00051: 1.2534505 1.3936581 1.3936581 1.3936581 1.4910023 :EIG00056: 1.5382642 1.5428570 1.5428570 1.5428570 1.8746338 :EIG00061: 1.8746338 2.0497596 2.0497596 2.0497596 2.1083651 :EIG00066: 2.1495606 2.1495606 2.2018772 2.2018772 2.2018772 :EIG00071: 2.3173071 2.3173071 2.3173071 2.4747067 2.4747067 :EIG00076: 2.4747067 2.5105478 2.5105478 2.5434565 2.5434565 :EIG00081: 2.5434565 2.7228938 2.7228938 2.7228938 2.7759892 :EIG00086: 2.8891114 2.8891114 2.8891114 2.9038061 2.9313563 :EIG00091: 2.9313563 2.9313563 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568964 0.601095 2.00000000 :BAN00027: 27 0.570564 0.627591 2.00000000 :BAN00028: 28 0.570564 0.627591 2.00000000 :BAN00029: 29 0.601908 0.688448 2.00000000 :BAN00030: 30 0.615229 0.688448 2.00000000 :BAN00031: 31 0.618358 0.691305 2.00000000 :BAN00032: 32 0.653863 0.723183 2.00000000 :BAN00033: 33 0.672220 0.723183 2.00000000 :BAN00034: 34 0.672220 0.731642 2.00000000 :BAN00035: 35 0.694560 0.739351 2.00000000 :BAN00036: 36 0.694560 0.742326 2.00000000 :BAN00037: 37 0.749832 0.790504 0.00000000 :BAN00038: 38 0.753679 0.790504 0.00000000 :BAN00039: 39 0.774732 0.889382 0.00000000 :BAN00040: 40 0.774732 0.975242 0.00000000 :BAN00041: 41 0.900739 1.176818 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74233 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1754 0.0240 2.1533 4.2907 0.0000 1.4050 2.5730 2.1974 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3730 6.1753 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.094889 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9170 0.1570 0.0137 0.3405 0.5765 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7503 0.2187 0.9165 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310076 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.198872922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8018381128 = 26.2201037229 sum_i Sigma_oo(i)*n(i)/2= 81.340713621 *n/2= 81.4292356073 :EORB -1.06643528698 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.360 0.000 0.000 -88.360 :1S 001: 1S -513.042932370 Ry :2S 001: 2S -58.975017752 Ry :2PP001: 2P* -50.676576429 Ry :2P 001: 2P -49.759206427 Ry :3S 001: 3S -5.637468566 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.775 0.000 0.000 165.775 :1S 002: 1S -130.049843042 Ry :2S 002: 2S -9.057748165 Ry :2PP002: 2P* -5.858799577 Ry :2P 002: 2P -5.811310544 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249013 0.000000 14883.056075 14889.305089 :RTO002: 2 7.333532 0.000000 1886.293746 1893.627278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6611417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002276 :DIS : CHARGE DISTANCE ( 0.0003233 for atom 1 spin 1) 0.0002754 :BIG check (qbig,qrms,qtot) 0.108D-03 0.198D-03 0.275D-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 6.59202 DISTAN 0.0001057 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000627 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.6010 Expected 0.1018 Next 0.0944 All 1.4476 :INFO : Bounds 0.355D-01 0.200D+00 0.106D+01 0.355D-01 :DIRM : MEMORY 8/8 RESCALE 3.716 RED 1.601 PRED 0.102 NEXT 0.094 :INFO : DMIXM and Projections 0.355D-01 0.944D-01 :DIRP : |BROYD|= 0.950D-04 |PRATT|= 0.609D-04 ANGLE= 80.1 DEGREES :DIRB : |BROYD|= 0.261D-03 |PRATT|= 0.191D-03 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.738 0.000 0.000 13.738 partial forces :FOR002: 2.ATOM 5.266 0.000 0.000 -5.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.932 7.932 7.932 partial forces :FCA002: 2.ATOM -3.040 -3.040 -3.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.931637575 7.931637575 7.931637575 partial forces :FGL002: 2.ATOM -3.040326355 -3.040326355 -3.040326355 partial forces ------- FeSi.scf0 -------- --------- :ITE604:604. 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 = 0.64162E+00 :EFG001: EFG = 2.17456 *10**21 V / m**2 V20 TOT/SRF= 1.88322 0.10480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08728 0.00000 0.00000 -1.08728 0.00000 0.00000 0.00000 -1.08728 0.00000 0.00000 -1.08728 0.00000 0.00000 0.00000 2.17456 0.00000 0.00000 2.17456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38447E+00 :EFG002: EFG = -3.14901 *10**21 V / m**2 V20 TOT/SRF= -2.72712 0.05539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57450 0.00000 0.00000 1.57450 0.00000 0.00000 0.00000 1.57450 0.00000 0.00000 1.57450 0.00000 0.00000 0.00000 -3.14901 0.00000 0.00000 -3.14901 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 102.077 0.000 0.000 102.077 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.099 0.000 0.000 -171.099 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584529E-03 :DEN : DENSITY INTEGRALS = -5375.918405 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82468 v5,v5c,v5x 0.14029 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549403 -3.1549403 -3.1549403 -3.1509117 -3.1429467 :EIG00006: -3.1429467 -3.1429467 -3.1392633 -3.1392633 -3.1378826 :EIG00011: -3.1378826 -3.1378826 -0.1816069 0.2046613 0.2046613 :EIG00016: 0.2046613 0.4034179 0.4034179 0.4034179 0.5112832 :EIG00021: 0.5112832 0.5112832 0.5394577 0.5586696 0.5586696 :EIG00026: 0.5749223 0.5749223 0.5749223 0.6183542 0.6183542 :EIG00031: 0.6183542 0.7231775 0.7231775 0.7231775 0.7329315 :EIG00036: 0.7329315 0.7884867 0.7884867 0.7884867 0.9752386 :EIG00041: 0.9752386 0.9752386 1.0165203 1.0165203 1.0605513 :EIG00046: 1.0605513 1.0605513 1.1734420 1.2534496 1.2534496 :EIG00051: 1.2534496 1.3936577 1.3936577 1.3936577 1.4910006 :EIG00056: 1.5382635 1.5428551 1.5428551 1.5428551 1.8746333 :EIG00061: 1.8746333 2.0497582 2.0497582 2.0497582 2.1083638 :EIG00066: 2.1495601 2.1495601 2.2018761 2.2018761 2.2018761 :EIG00071: 2.3173066 2.3173066 2.3173066 2.4747064 2.4747064 :EIG00076: 2.4747064 2.5105474 2.5105474 2.5434562 2.5434562 :EIG00081: 2.5434562 2.7228930 2.7228930 2.7228930 2.7759894 :EIG00086: 2.8891100 2.8891100 2.8891100 2.9038047 2.9313548 :EIG00091: 2.9313548 2.9313548 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568960 0.601092 2.00000000 :BAN00027: 27 0.570560 0.627586 2.00000000 :BAN00028: 28 0.570560 0.627586 2.00000000 :BAN00029: 29 0.601905 0.688443 2.00000000 :BAN00030: 30 0.615226 0.688443 2.00000000 :BAN00031: 31 0.618354 0.691299 2.00000000 :BAN00032: 32 0.653858 0.723177 2.00000000 :BAN00033: 33 0.672215 0.723177 2.00000000 :BAN00034: 34 0.672215 0.731635 2.00000000 :BAN00035: 35 0.694555 0.739346 2.00000000 :BAN00036: 36 0.694555 0.742321 2.00000000 :BAN00037: 37 0.749826 0.790499 0.00000000 :BAN00038: 38 0.753674 0.790499 0.00000000 :BAN00039: 39 0.774726 0.889377 0.00000000 :BAN00040: 40 0.774726 0.975239 0.00000000 :BAN00041: 41 0.900734 1.176816 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74232 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1754 0.0240 2.1533 4.2907 0.0000 1.4050 2.5730 2.1975 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3730 6.1753 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.095147 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9170 0.1570 0.0137 0.3405 0.5765 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7503 0.2187 0.9165 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310092 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.199212637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8018381128 = 26.2201037229 sum_i Sigma_oo(i)*n(i)/2= 81.340713621 *n/2= 81.4292356073 :EORB -1.06643528698 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.345 0.000 0.000 -88.345 :1S 001: 1S -513.042954264 Ry :2S 001: 2S -58.975035745 Ry :2PP001: 2P* -50.676595052 Ry :2P 001: 2P -49.759224991 Ry :3S 001: 3S -5.637476720 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.826 0.000 0.000 165.826 :1S 002: 1S -130.049846819 Ry :2S 002: 2S -9.057750366 Ry :2PP002: 2P* -5.858801891 Ry :2P 002: 2P -5.811312853 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248992 0.000000 14883.056305 14889.305297 :RTO002: 2 7.333516 0.000000 1886.293754 1893.627270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6610697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921733 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002358 :DIS : CHARGE DISTANCE ( 0.0003578 for atom 1 spin 1) 0.0002968 :BIG check (qbig,qrms,qtot) 0.119D-03 0.214D-03 0.297D-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 6.59193 DISTAN 0.0001051 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000674 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0353 Expected 0.0944 Next 0.0516 All 1.0664 :INFO : Bounds 0.333D-01 0.200D+00 0.194D+01 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 3.747 RED 1.035 PRED 0.094 NEXT 0.052 :INFO : DMIXM and Projections 0.333D-01 0.516D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.573D-04 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.429D-03 |PRATT|= 0.191D-03 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700345 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.732 0.000 0.000 13.732 partial forces :FOR002: 2.ATOM 5.273 0.000 0.000 -5.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.928 7.928 7.928 partial forces :FCA002: 2.ATOM -3.044 -3.044 -3.044 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.928173473 7.928173473 7.928173473 partial forces :FGL002: 2.ATOM -3.044367807 -3.044367807 -3.044367807 partial forces ------- FeSi.scf0 -------- --------- :ITE605:605. 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 = 0.64162E+00 :EFG001: EFG = 2.17568 *10**21 V / m**2 V20 TOT/SRF= 1.88419 0.10478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08784 0.00000 0.00000 -1.08784 0.00000 0.00000 0.00000 -1.08784 0.00000 0.00000 -1.08784 0.00000 0.00000 0.00000 2.17568 0.00000 0.00000 2.17568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38447E+00 :EFG002: EFG = -3.14911 *10**21 V / m**2 V20 TOT/SRF= -2.72721 0.05539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57455 0.00000 0.00000 1.57455 0.00000 0.00000 0.00000 1.57455 0.00000 0.00000 1.57455 0.00000 0.00000 0.00000 -3.14911 0.00000 0.00000 -3.14911 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 102.104 0.000 0.000 102.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.018 0.000 0.000 -171.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894403E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584893E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584893E-03 :DEN : DENSITY INTEGRALS = -5375.920173 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82468 v5,v5c,v5x 0.14029 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549302 -3.1549302 -3.1549302 -3.1509015 -3.1429362 :EIG00006: -3.1429362 -3.1429362 -3.1392527 -3.1392527 -3.1378720 :EIG00011: -3.1378720 -3.1378720 -0.1816061 0.2046628 0.2046628 :EIG00016: 0.2046628 0.4034190 0.4034190 0.4034190 0.5112883 :EIG00021: 0.5112883 0.5112883 0.5394633 0.5586739 0.5586739 :EIG00026: 0.5749276 0.5749276 0.5749276 0.6183589 0.6183589 :EIG00031: 0.6183589 0.7231844 0.7231844 0.7231844 0.7329396 :EIG00036: 0.7329396 0.7884944 0.7884944 0.7884944 0.9752441 :EIG00041: 0.9752441 0.9752441 1.0165252 1.0165252 1.0605561 :EIG00046: 1.0605561 1.0605562 1.1734443 1.2534509 1.2534509 :EIG00051: 1.2534509 1.3936583 1.3936583 1.3936583 1.4910033 :EIG00056: 1.5382645 1.5428579 1.5428579 1.5428579 1.8746340 :EIG00061: 1.8746340 2.0497603 2.0497603 2.0497603 2.1083658 :EIG00066: 2.1495609 2.1495609 2.2018779 2.2018779 2.2018779 :EIG00071: 2.3173074 2.3173074 2.3173074 2.4747069 2.4747069 :EIG00076: 2.4747069 2.5105482 2.5105482 2.5434567 2.5434567 :EIG00081: 2.5434567 2.7228941 2.7228941 2.7228941 2.7759893 :EIG00086: 2.8891120 2.8891120 2.8891120 2.9038069 2.9313570 :EIG00091: 2.9313571 2.9313571 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568965 0.601096 2.00000000 :BAN00027: 27 0.570565 0.627592 2.00000000 :BAN00028: 28 0.570565 0.627592 2.00000000 :BAN00029: 29 0.601910 0.688450 2.00000000 :BAN00030: 30 0.615230 0.688450 2.00000000 :BAN00031: 31 0.618359 0.691307 2.00000000 :BAN00032: 32 0.653865 0.723184 2.00000000 :BAN00033: 33 0.672222 0.723184 2.00000000 :BAN00034: 34 0.672222 0.731644 2.00000000 :BAN00035: 35 0.694562 0.739353 2.00000000 :BAN00036: 36 0.694562 0.742328 2.00000000 :BAN00037: 37 0.749834 0.790506 0.00000000 :BAN00038: 38 0.753681 0.790506 0.00000000 :BAN00039: 39 0.774734 0.889383 0.00000000 :BAN00040: 40 0.774734 0.975244 0.00000000 :BAN00041: 41 0.900741 1.176819 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74233 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1754 0.0240 2.1533 4.2907 0.0000 1.4050 2.5730 2.1974 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3730 6.1753 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.094907 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9170 0.1570 0.0137 0.3405 0.5765 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7503 0.2187 0.9165 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310068 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.198746913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8018381128 = 26.2201037229 sum_i Sigma_oo(i)*n(i)/2= 81.340713621 *n/2= 81.4292356073 :EORB -1.06643528698 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.367 0.000 0.000 -88.367 :1S 001: 1S -513.042923742 Ry :2S 001: 2S -58.975010746 Ry :2PP001: 2P* -50.676569163 Ry :2P 001: 2P -49.759199184 Ry :3S 001: 3S -5.637465598 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.755 0.000 0.000 165.755 :1S 002: 1S -130.049841102 Ry :2S 002: 2S -9.057746884 Ry :2PP002: 2P* -5.858798250 Ry :2P 002: 2P -5.811309219 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.249022 0.000000 14883.055976 14889.304997 :RTO002: 2 7.333536 0.000000 1886.293741 1893.627277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6611668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9921359 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8369237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002257 :DIS : CHARGE DISTANCE ( 0.0003127 for atom 1 spin 1) 0.0002692 :BIG check (qbig,qrms,qtot) 0.104D-03 0.193D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.59209 DISTAN 0.0001062 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000610 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9594 Expected 0.0516 Next 0.5217 All 0.9157 :INFO : Bounds 0.363D-01 0.200D+00 0.192D+00 0.363D-01 :DIRM : MEMORY 8/8 RESCALE 3.751 RED 0.959 PRED 0.052 NEXT 0.522 :INFO : DMIXM and Projections 0.363D-01 0.522D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.633D-04 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.191D-03 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6846218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700334 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.737 0.000 0.000 13.737 partial forces :FOR002: 2.ATOM 5.263 0.000 0.000 -5.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.931 7.931 7.931 partial forces :FCA002: 2.ATOM -3.039 -3.039 -3.039 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.931060225 7.931060225 7.931060225 partial forces :FGL002: 2.ATOM -3.038594305 -3.038594305 -3.038594305 partial forces ------- FeSi.scf0 -------- --------- :ITE606:606. 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 = 0.64163E+00 :EFG001: EFG = 2.19828 *10**21 V / m**2 V20 TOT/SRF= 1.90377 0.10486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09914 0.00000 0.00000 -1.09914 0.00000 0.00000 0.00000 -1.09914 0.00000 0.00000 -1.09914 0.00000 0.00000 0.00000 2.19828 0.00000 0.00000 2.19828 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 = 0.38448E+00 :EFG002: EFG = -3.14929 *10**21 V / m**2 V20 TOT/SRF= -2.72736 0.05542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57464 0.00000 0.00000 1.57464 0.00000 0.00000 0.00000 1.57464 0.00000 0.00000 1.57464 0.00000 0.00000 0.00000 -3.14929 0.00000 0.00000 -3.14929 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 102.304 0.000 0.000 102.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.292 0.000 0.000 -171.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582491E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582491E-03 :DEN : DENSITY INTEGRALS = -5375.916347 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549775 -3.1549775 -3.1549775 -3.1509494 -3.1429577 :EIG00006: -3.1429577 -3.1429577 -3.1392744 -3.1392744 -3.1378940 :EIG00011: -3.1378940 -3.1378940 -0.1815998 0.2046673 0.2046673 :EIG00016: 0.2046673 0.4034224 0.4034224 0.4034224 0.5112732 :EIG00021: 0.5112732 0.5112732 0.5394404 0.5586637 0.5586637 :EIG00026: 0.5749181 0.5749181 0.5749181 0.6183537 0.6183537 :EIG00031: 0.6183537 0.7231663 0.7231663 0.7231663 0.7329267 :EIG00036: 0.7329267 0.7884693 0.7884693 0.7884693 0.9752291 :EIG00041: 0.9752291 0.9752291 1.0165167 1.0165167 1.0605531 :EIG00046: 1.0605531 1.0605531 1.1734419 1.2534538 1.2534538 :EIG00051: 1.2534538 1.3936662 1.3936662 1.3936662 1.4909990 :EIG00056: 1.5382683 1.5428598 1.5428598 1.5428598 1.8746422 :EIG00061: 1.8746422 2.0497627 2.0497627 2.0497627 2.1083648 :EIG00066: 2.1495681 2.1495681 2.2018812 2.2018812 2.2018812 :EIG00071: 2.3173141 2.3173141 2.3173141 2.4747138 2.4747138 :EIG00076: 2.4747138 2.5105555 2.5105555 2.5434649 2.5434649 :EIG00081: 2.5434649 2.7229005 2.7229005 2.7229005 2.7759986 :EIG00086: 2.8891132 2.8891132 2.8891132 2.9038041 2.9313588 :EIG00091: 2.9313588 2.9313588 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568953 0.601089 2.00000000 :BAN00027: 27 0.570553 0.627575 2.00000000 :BAN00028: 28 0.570553 0.627575 2.00000000 :BAN00029: 29 0.601901 0.688440 2.00000000 :BAN00030: 30 0.615224 0.688440 2.00000000 :BAN00031: 31 0.618354 0.691287 2.00000000 :BAN00032: 32 0.653843 0.723166 2.00000000 :BAN00033: 33 0.672202 0.723166 2.00000000 :BAN00034: 34 0.672202 0.731631 2.00000000 :BAN00035: 35 0.694534 0.739336 2.00000000 :BAN00036: 36 0.694534 0.742308 2.00000000 :BAN00037: 37 0.749811 0.790487 0.00000000 :BAN00038: 38 0.753658 0.790487 0.00000000 :BAN00039: 39 0.774712 0.889369 0.00000000 :BAN00040: 40 0.774712 0.975229 0.00000000 :BAN00041: 41 0.900727 1.176819 0.00000000 Energy to separate low and high energystates: -0.23160 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74231 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1755 0.0240 2.1533 4.2907 0.0000 1.4050 2.5730 2.1976 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1448 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3730 6.1754 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.090365 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9170 0.1570 0.0137 0.3405 0.5765 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1473 0.0004 -3.1462 0.0002 -3.1456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2187 0.9164 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310214 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.199879232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8018381128 = 26.2201037229 sum_i Sigma_oo(i)*n(i)/2= 81.340713621 *n/2= 81.4292356073 :EORB -1.06643528698 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.481 0.000 0.000 -88.481 :1S 001: 1S -513.043002391 Ry :2S 001: 2S -58.975076265 Ry :2PP001: 2P* -50.676636840 Ry :2P 001: 2P -49.759266665 Ry :3S 001: 3S -5.637497941 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.961 0.000 0.000 165.961 :1S 002: 1S -130.049826692 Ry :2S 002: 2S -9.057741592 Ry :2PP002: 2P* -5.858792269 Ry :2P 002: 2P -5.811303263 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248949 0.000000 14883.056131 14889.305080 :RTO002: 2 7.333421 0.000000 1886.293627 1893.627048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6607979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9922869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6846212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002597 :DIS : CHARGE DISTANCE ( 0.0005013 for atom 1 spin 1) 0.0003805 :BIG check (qbig,qrms,qtot) 0.167D-03 0.282D-03 0.380D-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 6.59156 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000871 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.2815 Expected 0.5217 Next 0.3044 All 1.3982 :INFO : Bounds 0.260D-01 0.200D+00 0.329D+00 0.260D-01 :DIRM : MEMORY 8/8 RESCALE 3.689 RED 1.282 PRED 0.522 NEXT 0.304 :INFO : DMIXM and Projections 0.260D-01 0.304D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.497D-04 ANGLE= 115.9 DEGREES :DIRB : |BROYD|= 0.928D-03 |PRATT|= 0.191D-03 ANGLE= 111.6 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6847917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.823 0.000 0.000 13.823 partial forces :FOR002: 2.ATOM 5.331 0.000 0.000 -5.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.981 7.981 7.981 partial forces :FCA002: 2.ATOM -3.078 -3.078 -3.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.980712345 7.980712345 7.980712345 partial forces :FGL002: 2.ATOM -3.077854121 -3.077854121 -3.077854121 partial forces ------- FeSi.scf0 -------- --------- :ITE607:607. 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 = 0.64164E+00 :EFG001: EFG = 2.21692 *10**21 V / m**2 V20 TOT/SRF= 1.91991 0.10488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10846 0.00000 0.00000 -1.10846 0.00000 0.00000 0.00000 -1.10846 0.00000 0.00000 -1.10846 0.00000 0.00000 0.00000 2.21692 0.00000 0.00000 2.21692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38449E+00 :EFG002: EFG = -3.14974 *10**21 V / m**2 V20 TOT/SRF= -2.72775 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 1.57487 0.00000 0.00000 1.57487 0.00000 0.00000 0.00000 1.57487 0.00000 0.00000 1.57487 0.00000 0.00000 0.00000 -3.14974 0.00000 0.00000 -3.14974 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 102.469 0.000 0.000 102.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.303 0.000 0.000 -171.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1893884E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1893884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581812E-03 :DEN : DENSITY INTEGRALS = -5375.915160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14030 0.96497 -0.82467 v5,v5c,v5x 0.14030 0.96497 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550140 -3.1550140 -3.1550140 -3.1509860 -3.1429691 :EIG00006: -3.1429691 -3.1429691 -3.1392855 -3.1392855 -3.1379053 :EIG00011: -3.1379053 -3.1379053 -0.1815930 0.2046734 0.2046734 :EIG00016: 0.2046734 0.4034243 0.4034243 0.4034243 0.5112647 :EIG00021: 0.5112647 0.5112647 0.5394228 0.5586554 0.5586554 :EIG00026: 0.5749107 0.5749107 0.5749107 0.6183508 0.6183508 :EIG00031: 0.6183508 0.7231528 0.7231528 0.7231528 0.7329194 :EIG00036: 0.7329194 0.7884502 0.7884502 0.7884502 0.9752218 :EIG00041: 0.9752218 0.9752218 1.0165123 1.0165123 1.0605537 :EIG00046: 1.0605537 1.0605537 1.1734415 1.2534542 1.2534542 :EIG00051: 1.2534542 1.3936733 1.3936733 1.3936733 1.4909997 :EIG00056: 1.5382715 1.5428652 1.5428652 1.5428653 1.8746498 :EIG00061: 1.8746498 2.0497683 2.0497683 2.0497683 2.1083658 :EIG00066: 2.1495755 2.1495755 2.2018883 2.2018883 2.2018883 :EIG00071: 2.3173204 2.3173204 2.3173204 2.4747194 2.4747194 :EIG00076: 2.4747194 2.5105639 2.5105639 2.5434705 2.5434705 :EIG00081: 2.5434705 2.7229059 2.7229060 2.7229060 2.7760057 :EIG00086: 2.8891152 2.8891152 2.8891152 2.9038063 2.9313638 :EIG00091: 2.9313638 2.9313638 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568944 0.601084 2.00000000 :BAN00027: 27 0.570544 0.627561 2.00000000 :BAN00028: 28 0.570544 0.627561 2.00000000 :BAN00029: 29 0.601895 0.688434 2.00000000 :BAN00030: 30 0.615220 0.688434 2.00000000 :BAN00031: 31 0.618351 0.691274 2.00000000 :BAN00032: 32 0.653826 0.723153 2.00000000 :BAN00033: 33 0.672189 0.723153 2.00000000 :BAN00034: 34 0.672189 0.731623 2.00000000 :BAN00035: 35 0.694512 0.739323 2.00000000 :BAN00036: 36 0.694512 0.742292 2.00000000 :BAN00037: 37 0.749792 0.790472 0.00000000 :BAN00038: 38 0.753640 0.790472 0.00000000 :BAN00039: 39 0.774697 0.889360 0.00000000 :BAN00040: 40 0.774697 0.975222 0.00000000 :BAN00041: 41 0.900718 1.176825 0.00000000 Energy to separate low and high energystates: -0.23159 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74229 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1756 0.0240 2.1533 4.2907 0.0000 1.4051 2.5729 2.1977 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1448 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3730 6.1756 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.085225 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9169 0.1569 0.0137 0.3405 0.5764 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1473 0.0004 -3.1462 0.0002 -3.1456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2187 0.9164 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310281 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.200615326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8018381128 = 26.2201037229 sum_i Sigma_oo(i)*n(i)/2= 81.340713621 *n/2= 81.4292356073 :EORB -1.06643528698 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.601 0.000 0.000 -88.601 :1S 001: 1S -513.043027476 Ry :2S 001: 2S -58.975103498 Ry :2PP001: 2P* -50.676663937 Ry :2P 001: 2P -49.759293774 Ry :3S 001: 3S -5.637519596 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.947 0.000 0.000 165.947 :1S 002: 1S -130.049798659 Ry :2S 002: 2S -9.057724668 Ry :2PP002: 2P* -5.858774534 Ry :2P 002: 2P -5.811285563 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248937 0.000000 14883.055845 14889.304782 :RTO002: 2 7.333283 0.000000 1886.293518 1893.626800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6605396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9924058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6847921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003098 :DIS : CHARGE DISTANCE ( 0.0006893 for atom 1 spin 1) 0.0004995 :BIG check (qbig,qrms,qtot) 0.230D-03 0.378D-03 0.500D-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 6.59156 DISTAN 0.0001388 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0001000 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.1595 Expected 0.3044 Next 0.2622 All 1.1493 :INFO : Bounds 0.226D-01 0.200D+00 0.381D+00 0.226D-01 :DIRM : MEMORY 8/8 RESCALE 3.622 RED 1.160 PRED 0.304 NEXT 0.262 :INFO : DMIXM and Projections 0.226D-01 0.262D+00 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.497D-04 ANGLE= 100.7 DEGREES :DIRB : |BROYD|= 0.575D-03 |PRATT|= 0.191D-03 ANGLE= 116.7 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6847968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.868 0.000 0.000 13.868 partial forces :FOR002: 2.ATOM 5.356 0.000 0.000 -5.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 8.007 8.007 8.007 partial forces :FCA002: 2.ATOM -3.092 -3.092 -3.092 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.006693106 8.006693106 8.006693106 partial forces :FGL002: 2.ATOM -3.092287877 -3.092287877 -3.092287877 partial forces ------- FeSi.scf0 -------- --------- :ITE608:608. 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 = 0.64164E+00 :EFG001: EFG = 2.21257 *10**21 V / m**2 V20 TOT/SRF= 1.91614 0.10490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10628 0.00000 0.00000 -1.10628 0.00000 0.00000 0.00000 -1.10628 0.00000 0.00000 -1.10628 0.00000 0.00000 0.00000 2.21257 0.00000 0.00000 2.21257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38449E+00 :EFG002: EFG = -3.14956 *10**21 V / m**2 V20 TOT/SRF= -2.72760 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 1.57478 0.00000 0.00000 1.57478 0.00000 0.00000 0.00000 1.57478 0.00000 0.00000 1.57478 0.00000 0.00000 0.00000 -3.14956 0.00000 0.00000 -3.14956 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 102.392 0.000 0.000 102.392 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.424 0.000 0.000 -171.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1893908E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1893908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581440E-03 :DEN : DENSITY INTEGRALS = -5375.911814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERY:v0,v0c,v0x -0.84012 0.00000 -0.84012 v5,v5c,v5x -0.84012 0.00000 -0.84012 :VZERX:v0,v0c,v0x 0.14030 0.96497 -0.82467 v5,v5c,v5x 0.14030 0.96497 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550324 -3.1550324 -3.1550324 -3.1510044 -3.1429899 :EIG00006: -3.1429899 -3.1429899 -3.1393064 -3.1393064 -3.1379262 :EIG00011: -3.1379262 -3.1379262 -0.1815951 0.2046701 0.2046701 :EIG00016: 0.2046701 0.4034214 0.4034214 0.4034214 0.5112552 :EIG00021: 0.5112552 0.5112552 0.5394124 0.5586465 0.5586465 :EIG00026: 0.5748998 0.5748998 0.5748998 0.6183410 0.6183410 :EIG00031: 0.6183410 0.7231391 0.7231391 0.7231391 0.7329028 :EIG00036: 0.7329028 0.7884353 0.7884353 0.7884353 0.9752114 :EIG00041: 0.9752114 0.9752114 1.0165025 1.0165025 1.0605438 :EIG00046: 1.0605438 1.0605438 1.1734367 1.2534508 1.2534508 :EIG00051: 1.2534508 1.3936714 1.3936714 1.3936714 1.4909946 :EIG00056: 1.5382690 1.5428596 1.5428596 1.5428596 1.8746476 :EIG00061: 1.8746476 2.0497639 2.0497639 2.0497639 2.1083616 :EIG00066: 2.1495734 2.1495734 2.2018848 2.2018848 2.2018848 :EIG00071: 2.3173181 2.3173181 2.3173181 2.4747177 2.4747177 :EIG00076: 2.4747177 2.5105618 2.5105618 2.5434686 2.5434686 :EIG00081: 2.5434686 2.7229029 2.7229029 2.7229029 2.7760052 :EIG00086: 2.8891107 2.8891107 2.8891107 2.9038023 2.9313591 :EIG00091: 2.9313591 2.9313591 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568933 0.601074 2.00000000 :BAN00027: 27 0.570532 0.627548 2.00000000 :BAN00028: 28 0.570532 0.627548 2.00000000 :BAN00029: 29 0.601885 0.688420 2.00000000 :BAN00030: 30 0.615212 0.688420 2.00000000 :BAN00031: 31 0.618341 0.691259 2.00000000 :BAN00032: 32 0.653812 0.723139 2.00000000 :BAN00033: 33 0.672175 0.723139 2.00000000 :BAN00034: 34 0.672175 0.731607 2.00000000 :BAN00035: 35 0.694498 0.739308 2.00000000 :BAN00036: 36 0.694498 0.742278 2.00000000 :BAN00037: 37 0.749777 0.790459 0.00000000 :BAN00038: 38 0.753625 0.790459 0.00000000 :BAN00039: 39 0.774682 0.889347 0.00000000 :BAN00040: 40 0.774682 0.975211 0.00000000 :BAN00041: 41 0.900704 1.176821 0.00000000 Energy to separate low and high energystates: -0.23160 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74228 :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 = 0.81419 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1757 0.0240 2.1533 4.2907 0.0000 1.4051 2.5730 2.1977 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1448 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3730 6.1757 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.085897 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9169 0.1569 0.0137 0.3405 0.5764 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1473 0.0004 -3.1463 0.0002 -3.1456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2187 0.9164 0.4323 0.1566 0.5687 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310316 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.201531203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8018381128 = 26.2201037229 sum_i Sigma_oo(i)*n(i)/2= 81.340713621 *n/2= 81.4292356073 :EORB -1.06643528698 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.547 0.000 0.000 -88.547 :1S 001: 1S -513.043083998 Ry :2S 001: 2S -58.975150183 Ry :2PP001: 2P* -50.676712210 Ry :2P 001: 2P -49.759341900 Ry :3S 001: 3S -5.637540896 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 166.056 0.000 0.000 166.056 :1S 002: 1S -130.049810065 Ry :2S 002: 2S -9.057730904 Ry :2PP002: 2P* -5.858781144 Ry :2P 002: 2P -5.811292155 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248885 0.000000 14883.056519 14889.305404 :RTO002: 2 7.333241 0.000000 1886.293554 1893.626795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6603610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9924757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6847968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371316 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003327 :DIS : CHARGE DISTANCE ( 0.0007579 for atom 1 spin 1) 0.0005453 :BIG check (qbig,qrms,qtot) 0.253D-03 0.414D-03 0.545D-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 6.59134 DISTAN 0.0001433 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0001115 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0747 Expected 0.2622 Next 0.2446 All 1.1099 :INFO : Bounds 0.204D-01 0.200D+00 0.409D+00 0.204D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 1.075 PRED 0.262 NEXT 0.245 :INFO : DMIXM and Projections 0.204D-01 0.245D+00 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.457D-04 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.487D-03 |PRATT|= 0.191D-03 ANGLE= 78.1 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6846870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371278 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.845 0.000 0.000 13.845 partial forces :FOR002: 2.ATOM 5.368 0.000 0.000 -5.368 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.993 7.993 7.993 partial forces :FCA002: 2.ATOM -3.099 -3.099 -3.099 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.993414050 7.993414050 7.993414050 partial forces :FGL002: 2.ATOM -3.099216080 -3.099216080 -3.099216080 partial forces ------- FeSi.scf0 -------- --------- :ITE609:609. 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 = 0.64164E+00 :EFG001: EFG = 2.20166 *10**21 V / m**2 V20 TOT/SRF= 1.90669 0.10490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.10083 0.00000 0.00000 -1.10083 0.00000 0.00000 0.00000 -1.10083 0.00000 0.00000 -1.10083 0.00000 0.00000 0.00000 2.20166 0.00000 0.00000 2.20166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38447E+00 :EFG002: EFG = -3.14924 *10**21 V / m**2 V20 TOT/SRF= -2.72732 0.05542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57462 0.00000 0.00000 1.57462 0.00000 0.00000 0.00000 1.57462 0.00000 0.00000 1.57462 0.00000 0.00000 0.00000 -3.14924 0.00000 0.00000 -3.14924 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 102.254 0.000 0.000 102.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.473 0.000 0.000 -171.473 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894039E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581600E-03 :DEN : DENSITY INTEGRALS = -5375.910986 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550235 -3.1550235 -3.1550235 -3.1509954 -3.1429852 :EIG00006: -3.1429852 -3.1429852 -3.1393017 -3.1393017 -3.1379214 :EIG00011: -3.1379214 -3.1379214 -0.1816014 0.2046636 0.2046636 :EIG00016: 0.2046636 0.4034190 0.4034190 0.4034190 0.5112545 :EIG00021: 0.5112545 0.5112545 0.5394163 0.5586476 0.5586476 :EIG00026: 0.5749030 0.5749030 0.5749030 0.6183416 0.6183416 :EIG00031: 0.6183416 0.7231429 0.7231429 0.7231429 0.7329064 :EIG00036: 0.7329064 0.7884398 0.7884398 0.7884398 0.9752087 :EIG00041: 0.9752087 0.9752087 1.0165008 1.0165008 1.0605414 :EIG00046: 1.0605414 1.0605414 1.1734341 1.2534496 1.2534496 :EIG00051: 1.2534496 1.3936653 1.3936653 1.3936653 1.4909893 :EIG00056: 1.5382654 1.5428532 1.5428532 1.5428532 1.8746417 :EIG00061: 1.8746417 2.0497571 2.0497571 2.0497571 2.1083570 :EIG00066: 2.1495665 2.1495665 2.2018770 2.2018770 2.2018770 :EIG00071: 2.3173129 2.3173129 2.3173129 2.4747133 2.4747133 :EIG00076: 2.4747133 2.5105544 2.5105544 2.5434645 2.5434645 :EIG00081: 2.5434645 2.7228985 2.7228985 2.7228985 2.7760003 :EIG00086: 2.8891076 2.8891076 2.8891076 2.9037982 2.9313530 :EIG00091: 2.9313530 2.9313530 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568935 0.601076 2.00000000 :BAN00027: 27 0.570535 0.627552 2.00000000 :BAN00028: 28 0.570535 0.627552 2.00000000 :BAN00029: 29 0.601886 0.688423 2.00000000 :BAN00030: 30 0.615211 0.688423 2.00000000 :BAN00031: 31 0.618342 0.691264 2.00000000 :BAN00032: 32 0.653816 0.723143 2.00000000 :BAN00033: 33 0.672179 0.723143 2.00000000 :BAN00034: 34 0.672179 0.731610 2.00000000 :BAN00035: 35 0.694503 0.739312 2.00000000 :BAN00036: 36 0.694503 0.742282 2.00000000 :BAN00037: 37 0.749782 0.790462 0.00000000 :BAN00038: 38 0.753630 0.790462 0.00000000 :BAN00039: 39 0.774686 0.889348 0.00000000 :BAN00040: 40 0.774686 0.975209 0.00000000 :BAN00041: 41 0.900705 1.176813 0.00000000 Energy to separate low and high energystates: -0.23160 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74228 :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 = 0.81418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1757 0.0240 2.1533 4.2907 0.0000 1.4045 2.5731 2.1982 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1448 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3729 6.1756 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.103073 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9169 0.1569 0.0137 0.3405 0.5764 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1473 0.0004 -3.1462 0.0002 -3.1456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2186 0.9164 0.4322 0.1566 0.5686 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310125 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.201813581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8021036391 = 26.2200908852 sum_i Sigma_oo(i)*n(i)/2= 81.3408567692 *n/2= 81.4290304644 :EORB -1.0662969128 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.452 0.000 0.000 -88.452 :1S 001: 1S -513.043094493 Ry :2S 001: 2S -58.975153727 Ry :2PP001: 2P* -50.676716720 Ry :2P 001: 2P -49.759346321 Ry :3S 001: 3S -5.637534708 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 166.108 0.000 0.000 166.108 :1S 002: 1S -130.049837632 Ry :2S 002: 2S -9.057748472 Ry :2PP002: 2P* -5.858799433 Ry :2P 002: 2P -5.811310412 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248796 0.000000 14883.057059 14889.305855 :RTO002: 2 7.333279 0.000000 1886.293650 1893.626929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6605446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9924161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6846875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371278 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003160 :DIS : CHARGE DISTANCE ( 0.0006640 for atom 1 spin 1) 0.0004900 :BIG check (qbig,qrms,qtot) 0.221D-03 0.368D-03 0.490D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.59115 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 0.97739 DISTAN 0.0000970 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8585 Expected 0.2446 Next 0.2047 All 0.8684 :INFO : Bounds 0.235D-01 0.200D+00 0.488D+00 0.235D-01 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 0.859 PRED 0.245 NEXT 0.205 :INFO : DMIXM and Projections 0.235D-01 0.205D+00 :DIRP : |BROYD|= 0.823D-03 |PRATT|= 0.447D-04 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.191D-03 ANGLE= 80.0 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6845351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.802 0.000 0.000 13.802 partial forces :FOR002: 2.ATOM 5.365 0.000 0.000 -5.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.969 7.969 7.969 partial forces :FCA002: 2.ATOM -3.097 -3.097 -3.097 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.968587990 7.968587990 7.968587990 partial forces :FGL002: 2.ATOM -3.097484029 -3.097484029 -3.097484029 partial forces ------- FeSi.scf0 -------- --------- :ITE610:610. 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 = 0.64163E+00 :EFG001: EFG = 2.17892 *10**21 V / m**2 V20 TOT/SRF= 1.88700 0.10484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08946 0.00000 0.00000 -1.08946 0.00000 0.00000 0.00000 -1.08946 0.00000 0.00000 -1.08946 0.00000 0.00000 0.00000 2.17892 0.00000 0.00000 2.17892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38447E+00 :EFG002: EFG = -3.14909 *10**21 V / m**2 V20 TOT/SRF= -2.72719 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 1.57454 0.00000 0.00000 1.57454 0.00000 0.00000 0.00000 1.57454 0.00000 0.00000 1.57454 0.00000 0.00000 0.00000 -3.14909 0.00000 0.00000 -3.14909 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 102.027 0.000 0.000 102.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.319 0.000 0.000 -171.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583581E-03 :DEN : DENSITY INTEGRALS = -5375.909470 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96496 -0.82467 v5,v5c,v5x 0.14029 0.96496 -0.82467 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550182 -3.1550182 -3.1550182 -3.1509897 -3.1430109 :EIG00006: -3.1430109 -3.1430109 -3.1393275 -3.1393275 -3.1379469 :EIG00011: -3.1379469 -3.1379469 -0.1816050 0.2046594 0.2046594 :EIG00016: 0.2046594 0.4034115 0.4034115 0.4034115 0.5112534 :EIG00021: 0.5112534 0.5112534 0.5394163 0.5586392 0.5586392 :EIG00026: 0.5748860 0.5748860 0.5748860 0.6183254 0.6183254 :EIG00031: 0.6183254 0.7231294 0.7231294 0.7231294 0.7328808 :EIG00036: 0.7328808 0.7884316 0.7884316 0.7884316 0.9752081 :EIG00041: 0.9752081 0.9752081 1.0164919 1.0164919 1.0605265 :EIG00046: 1.0605265 1.0605265 1.1734301 1.2534399 1.2534399 :EIG00051: 1.2534399 1.3936597 1.3936597 1.3936597 1.4909906 :EIG00056: 1.5382600 1.5428471 1.5428471 1.5428471 1.8746348 :EIG00061: 1.8746348 2.0497538 2.0497538 2.0497538 2.1083554 :EIG00066: 2.1495624 2.1495624 2.2018758 2.2018758 2.2018758 :EIG00071: 2.3173066 2.3173066 2.3173066 2.4747070 2.4747070 :EIG00076: 2.4747070 2.5105508 2.5105508 2.5434556 2.5434556 :EIG00081: 2.5434556 2.7228899 2.7228899 2.7228899 2.7759942 :EIG00086: 2.8891005 2.8891005 2.8891005 2.9037986 2.9313490 :EIG00091: 2.9313490 2.9313490 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568922 0.601062 2.00000000 :BAN00027: 27 0.570522 0.627541 2.00000000 :BAN00028: 28 0.570522 0.627541 2.00000000 :BAN00029: 29 0.601872 0.688399 2.00000000 :BAN00030: 30 0.615200 0.688399 2.00000000 :BAN00031: 31 0.618325 0.691249 2.00000000 :BAN00032: 32 0.653808 0.723129 2.00000000 :BAN00033: 33 0.672169 0.723129 2.00000000 :BAN00034: 34 0.672169 0.731585 2.00000000 :BAN00035: 35 0.694499 0.739296 2.00000000 :BAN00036: 36 0.694499 0.742271 2.00000000 :BAN00037: 37 0.749770 0.790453 0.00000000 :BAN00038: 38 0.753618 0.790453 0.00000000 :BAN00039: 39 0.774673 0.889338 0.00000000 :BAN00040: 40 0.774673 0.975208 0.00000000 :BAN00041: 41 0.900692 1.176813 0.00000000 Energy to separate low and high energystates: -0.23161 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74227 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81417 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1757 0.0240 2.1533 4.2907 0.0000 1.4044 2.5732 2.1981 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1448 0.0001 -3.1431 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3728 6.1757 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.108815 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9169 0.1569 0.0137 0.3405 0.5764 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 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 -3.1482 0.0005 -3.1473 0.0004 -3.1463 0.0002 -3.1456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7503 0.2186 0.9164 0.4322 0.1566 0.5686 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310159 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.202656768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8021036391 = 26.2200908852 sum_i Sigma_oo(i)*n(i)/2= 81.3408567692 *n/2= 81.4290304644 :EORB -1.0662969128 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.320 0.000 0.000 -88.320 :1S 001: 1S -513.043108079 Ry :2S 001: 2S -58.975171110 Ry :2PP001: 2P* -50.676733643 Ry :2P 001: 2P -49.759363281 Ry :3S 001: 3S -5.637550354 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 166.009 0.000 0.000 166.009 :1S 002: 1S -130.049842087 Ry :2S 002: 2S -9.057744175 Ry :2PP002: 2P* -5.858795808 Ry :2P 002: 2P -5.811306765 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248801 0.000000 14883.057629 14889.306429 :RTO002: 2 7.333196 0.000000 1886.293739 1893.626935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6604507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9924664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6845351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9917088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003718 :DIS : CHARGE DISTANCE ( 0.0007105 for atom 1 spin 1) 0.0005412 :BIG check (qbig,qrms,qtot) 0.237D-03 0.401D-03 0.541D-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 6.59159 DISTAN 0.0001272 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0001025 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0523 Expected 0.2047 Next 0.1798 All 1.0564 :INFO : Bounds 0.222D-01 0.200D+00 0.556D+00 0.222D-01 :DIRM : MEMORY 8/8 RESCALE 3.610 RED 1.052 PRED 0.205 NEXT 0.180 :INFO : DMIXM and Projections 0.222D-01 0.180D+00 :DIRP : |BROYD|= 0.227D-03 |PRATT|= 0.446D-04 ANGLE= 109.8 DEGREES :DIRB : |BROYD|= 0.571D-03 |PRATT|= 0.191D-03 ANGLE= 105.9 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6846641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700706 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.707 0.000 0.000 13.707 partial forces :FOR002: 2.ATOM 5.310 0.000 0.000 -5.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.914 7.914 7.914 partial forces :FCA002: 2.ATOM -3.066 -3.066 -3.066 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.913739717 7.913739717 7.913739717 partial forces :FGL002: 2.ATOM -3.065729766 -3.065729766 -3.065729766 partial forces ------- FeSi.scf0 -------- --------- :ITE611:611. 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 = 0.64163E+00 :EFG001: EFG = 2.18772 *10**21 V / m**2 V20 TOT/SRF= 1.89462 0.10483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.09386 0.00000 0.00000 -1.09386 0.00000 0.00000 0.00000 -1.09386 0.00000 0.00000 -1.09386 0.00000 0.00000 0.00000 2.18772 0.00000 0.00000 2.18772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Si2 VCOUL-ZERO = 0.38449E+00 :EFG002: EFG = -3.14943 *10**21 V / m**2 V20 TOT/SRF= -2.72749 0.05541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.57472 0.00000 0.00000 1.57472 0.00000 0.00000 0.00000 1.57472 0.00000 0.00000 1.57472 0.00000 0.00000 0.00000 -3.14943 0.00000 0.00000 -3.14943 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 102.165 0.000 0.000 102.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.254 0.000 0.000 -171.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583523E-03 :DEN : DENSITY INTEGRALS = -5375.909613 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96497 -0.82468 v5,v5c,v5x 0.14029 0.96497 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1580 E(BOTTOM)= -3.219 E(TOP)= -3.097 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550307 -3.1550307 -3.1550307 -3.1510022 -3.1430290 :EIG00006: -3.1430290 -3.1430290 -3.1393456 -3.1393456 -3.1379649 :EIG00011: -3.1379649 -3.1379649 -0.1815971 0.2046673 0.2046673 :EIG00016: 0.2046673 0.4034128 0.4034128 0.4034128 0.5112527 :EIG00021: 0.5112527 0.5112527 0.5394096 0.5586346 0.5586346 :EIG00026: 0.5748748 0.5748748 0.5748748 0.6183183 0.6183183 :EIG00031: 0.6183183 0.7231184 0.7231184 0.7231184 0.7328653 :EIG00036: 0.7328653 0.7884213 0.7884213 0.7884213 0.9752105 :EIG00041: 0.9752105 0.9752105 1.0164907 1.0164907 1.0605240 :EIG00046: 1.0605240 1.0605240 1.1734321 1.2534389 1.2534389 :EIG00051: 1.2534389 1.3936670 1.3936670 1.3936670 1.4909978 :EIG00056: 1.5382636 1.5428537 1.5428537 1.5428537 1.8746414 :EIG00061: 1.8746414 2.0497619 2.0497619 2.0497619 2.1083615 :EIG00066: 2.1495713 2.1495713 2.2018861 2.2018861 2.2018861 :EIG00071: 2.3173123 2.3173123 2.3173123 2.4747116 2.4747116 :EIG00076: 2.4747116 2.5105603 2.5105603 2.5434591 2.5434591 :EIG00081: 2.5434591 2.7228939 2.7228939 2.7228939 2.7759997 :EIG00086: 2.8891027 2.8891027 2.8891027 2.9038039 2.9313561 :EIG00091: 2.9313561 2.9313561 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568913 0.601055 2.00000000 :BAN00027: 27 0.570513 0.627531 2.00000000 :BAN00028: 28 0.570513 0.627531 2.00000000 :BAN00029: 29 0.601864 0.688385 2.00000000 :BAN00030: 30 0.615196 0.688385 2.00000000 :BAN00031: 31 0.618318 0.691237 2.00000000 :BAN00032: 32 0.653798 0.723118 2.00000000 :BAN00033: 33 0.672159 0.723118 2.00000000 :BAN00034: 34 0.672159 0.731569 2.00000000 :BAN00035: 35 0.694488 0.739283 2.00000000 :BAN00036: 36 0.694488 0.742259 2.00000000 :BAN00037: 37 0.749757 0.790444 0.00000000 :BAN00038: 38 0.753606 0.790444 0.00000000 :BAN00039: 39 0.774660 0.889332 0.00000000 :BAN00040: 40 0.774660 0.975211 0.00000000 :BAN00041: 41 0.900685 1.176822 0.00000000 Energy to separate low and high energystates: -0.23160 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74226 :POS001: AT.NR. -1 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.13580 0.13580 0.13580 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.81416 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.994303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1758 0.0240 2.1533 4.2907 0.0000 1.4045 2.5732 2.1982 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1448 0.0001 -3.1432 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3728 6.1758 0.6306 0.0240 0.5304 :VZZ001: EFG INSIDE SPHERE 1 = 2.109820 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7505 0.9169 0.1569 0.0137 0.3405 0.5764 0.0000 0.0325 0.0523 0.0721 0.0000 0.0000 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 -3.1482 0.0005 -3.1473 0.0004 -3.1463 0.0002 -3.1456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7502 0.2186 0.9163 0.4322 0.1565 0.5686 0.0135 0.6000 :VZZ002: EFG INSIDE SPHERE 2 = -3.310289 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.203255051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8021036391 = 26.2200908852 sum_i Sigma_oo(i)*n(i)/2= 81.3408567692 *n/2= 81.4290304644 :EORB -1.0662969128 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.411 0.000 0.000 -88.411 :1S 001: 1S -513.043108581 Ry :2S 001: 2S -58.975179917 Ry :2PP001: 2P* -50.676741357 Ry :2P 001: 2P -49.759371094 Ry :3S 001: 3S -5.637567011 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.948 0.000 0.000 165.948 :1S 002: 1S -130.049805952 Ry :2S 002: 2S -9.057719463 Ry :2PP002: 2P* -5.858770282 Ry :2P 002: 2P -5.811281278 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248826 0.000000 14883.057116 14889.305942 :RTO002: 2 7.333037 0.000000 1886.293626 1893.626663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6602283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9925784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6846645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004353 :DIS : CHARGE DISTANCE ( 0.0008351 for atom 1 spin 1) 0.0006352 :BIG check (qbig,qrms,qtot) 0.278D-03 0.471D-03 0.635D-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 6.59185 DISTAN 0.0001467 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0001164 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.1446 Expected 0.1798 Next 0.2877 All 1.1367 :INFO : Bounds 0.195D-01 0.200D+00 0.348D+00 0.195D-01 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 1.145 PRED 0.180 NEXT 0.288 :INFO : DMIXM and Projections 0.195D-01 0.288D+00 :DIRP : |BROYD|= 0.998D-03 |PRATT|= 0.454D-04 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.246D-02 |PRATT|= 0.191D-03 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6841277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700743 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.754 0.000 0.000 13.754 partial forces :FOR002: 2.ATOM 5.306 0.000 0.000 -5.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.941 7.941 7.941 partial forces :FCA002: 2.ATOM -3.063 -3.063 -3.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.940875179 7.940875179 7.940875179 partial forces :FGL002: 2.ATOM -3.063420365 -3.063420365 -3.063420365 partial forces ------- FeSi.scf0 -------- --------- :ITE612:612. 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 = 0.64162E+00 :EFG001: EFG = 2.17679 *10**21 V / m**2 V20 TOT/SRF= 1.88516 0.10482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.08840 0.00000 0.00000 -1.08840 0.00000 0.00000 0.00000 -1.08840 0.00000 0.00000 -1.08840 0.00000 0.00000 0.00000 2.17679 0.00000 0.00000 2.17679 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 = 0.38444E+00 :EFG002: EFG = -3.14901 *10**21 V / m**2 V20 TOT/SRF= -2.72712 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 1.57451 0.00000 0.00000 1.57451 0.00000 0.00000 0.00000 1.57451 0.00000 0.00000 1.57451 0.00000 0.00000 0.00000 -3.14901 0.00000 0.00000 -3.14901 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 101.945 0.000 0.000 101.945 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 170.958 0.000 0.000 -170.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586013E-03 :DEN : DENSITY INTEGRALS = -5375.922898 (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 -0.84010 0.00000 -0.84010 v5,v5c,v5x -0.84010 0.00000 -0.84010 :VZERY:v0,v0c,v0x -0.84010 0.00000 -0.84010 v5,v5c,v5x -0.84010 0.00000 -0.84010 :VZERX:v0,v0c,v0x 0.14028 0.96496 -0.82468 v5,v5c,v5x 0.14028 0.96496 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1549168 -3.1549168 -3.1549168 -3.1508888 -3.1428663 :EIG00006: -3.1428663 -3.1428663 -3.1391826 -3.1391826 -3.1378025 :EIG00011: -3.1378025 -3.1378025 -0.1816198 0.2046502 0.2046502 :EIG00016: 0.2046502 0.4034197 0.4034197 0.4034197 0.5112932 :EIG00021: 0.5112932 0.5112932 0.5394754 0.5586875 0.5586875 :EIG00026: 0.5749670 0.5749670 0.5749670 0.6183901 0.6183901 :EIG00031: 0.6183901 0.7232191 0.7232191 0.7232191 0.7330011 :EIG00036: 0.7330011 0.7885202 0.7885202 0.7885202 0.9752417 :EIG00041: 0.9752417 0.9752417 1.0165356 1.0165356 1.0605782 :EIG00046: 1.0605782 1.0605782 1.1734445 1.2534571 1.2534571 :EIG00051: 1.2534571 1.3936459 1.3936459 1.3936459 1.4909903 :EIG00056: 1.5382603 1.5428526 1.5428526 1.5428526 1.8746253 :EIG00061: 1.8746253 2.0497481 2.0497481 2.0497481 2.1083531 :EIG00066: 2.1495446 2.1495446 2.2018604 2.2018604 2.2018604 :EIG00071: 2.3172998 2.3172998 2.3172998 2.4747013 2.4747013 :EIG00076: 2.4747013 2.5105318 2.5105318 2.5434531 2.5434531 :EIG00081: 2.5434531 2.7228910 2.7228910 2.7228910 2.7759811 :EIG00086: 2.8891124 2.8891124 2.8891124 2.9037986 2.9313471 :EIG00091: 2.9313471 2.9313471 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.568996 0.601123 2.00000000 :BAN00027: 27 0.570597 0.627621 2.00000000 :BAN00028: 28 0.570597 0.627621 2.00000000 :BAN00029: 29 0.601939 0.688505 2.00000000 :BAN00030: 30 0.615248 0.688505 2.00000000 :BAN00031: 31 0.618390 0.691346 2.00000000 :BAN00032: 32 0.653891 0.723219 2.00000000 :BAN00033: 33 0.672253 0.723219 2.00000000 :BAN00034: 34 0.672253 0.731705 2.00000000 :BAN00035: 35 0.694588 0.739396 2.00000000 :BAN00036: 36 0.694588 0.742360 2.00000000 :BAN00037: 37 0.749870 0.790530 0.00000000 :BAN00038: 38 0.753715 0.790530 0.00000000 :BAN00039: 39 0.774772 0.889406 0.00000000 :BAN00040: 40 0.774772 0.975242 0.00000000 :BAN00041: 41 0.900770 1.176803 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74236 :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 = 0.81427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993572 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1751 0.0240 2.1533 4.2907 0.0000 1.4043 2.5728 2.1979 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3729 6.1750 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.099528 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 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 -3.1480 0.0005 -3.1472 0.0004 -3.1461 0.0002 -3.1455 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: 0.7503 0.2186 0.9166 0.4322 0.1566 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.309466 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.197100001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8021036391 = 26.2200908852 sum_i Sigma_oo(i)*n(i)/2= 81.3408567692 *n/2= 81.4290304644 :EORB -1.0662969128 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.304 0.000 0.000 -88.304 :1S 001: 1S -513.042877397 Ry :2S 001: 2S -58.974953750 Ry :2PP001: 2P* -50.676513292 Ry :2P 001: 2P -49.759143215 Ry :3S 001: 3S -5.637412748 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.687 0.000 0.000 165.687 :1S 002: 1S -130.049898354 Ry :2S 002: 2S -9.057789689 Ry :2PP002: 2P* -5.858842064 Ry :2P 002: 2P -5.811352983 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248950 0.000000 14883.056402 14889.305352 :RTO002: 2 7.333838 0.000000 1886.293920 1893.627758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6618426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6841280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8371386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000919 :DIS : CHARGE DISTANCE ( 0.0001105 for atom 1 spin 1) 0.0001012 :BIG check (qbig,qrms,qtot) 0.368D-04 0.719D-04 0.101D-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 6.59201 DISTAN 0.0000974 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000428 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.5367 Expected 0.2877 Next 0.2270 All 0.3894 :INFO : Bounds 0.391D-01 0.200D+00 0.441D+00 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 3.543 RED 0.537 PRED 0.288 NEXT 0.227 :INFO : DMIXM and Projections 0.391D-01 0.227D+00 :DIRP : |BROYD|= 0.889D-03 |PRATT|= 0.590D-04 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.277D-02 |PRATT|= 0.148D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6843126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700532 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.641 0.000 0.000 13.641 partial forces :FOR002: 2.ATOM 5.271 0.000 0.000 -5.271 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.876 7.876 7.876 partial forces :FCA002: 2.ATOM -3.043 -3.043 -3.043 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.875634602 7.875634602 7.875634602 partial forces :FGL002: 2.ATOM -3.043213106 -3.043213106 -3.043213106 partial forces ------- FeSi.scf0 -------- --------- :ITE613:613. 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 = 0.64164E+00 :EFG001: EFG = 2.22741 *10**21 V / m**2 V20 TOT/SRF= 1.92899 0.10498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.11370 0.00000 0.00000 -1.11370 0.00000 0.00000 0.00000 -1.11370 0.00000 0.00000 -1.11370 0.00000 0.00000 0.00000 2.22741 0.00000 0.00000 2.22741 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 = 0.38443E+00 :EFG002: EFG = -3.14971 *10**21 V / m**2 V20 TOT/SRF= -2.72773 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 1.57486 0.00000 0.00000 1.57486 0.00000 0.00000 0.00000 1.57486 0.00000 0.00000 1.57486 0.00000 0.00000 0.00000 -3.14971 0.00000 0.00000 -3.14971 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 102.152 0.000 0.000 102.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.159 0.000 0.000 -171.159 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584796E-03 :DEN : DENSITY INTEGRALS = -5375.919597 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96497 -0.82468 v5,v5c,v5x 0.14029 0.96497 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550129 -3.1550129 -3.1550129 -3.1509867 -3.1428266 :EIG00006: -3.1428266 -3.1428266 -3.1391430 -3.1391430 -3.1377643 :EIG00011: -3.1377643 -3.1377643 -0.1816209 0.2046474 0.2046474 :EIG00016: 0.2046474 0.4034250 0.4034250 0.4034250 0.5112686 :EIG00021: 0.5112686 0.5112686 0.5394374 0.5586769 0.5586769 :EIG00026: 0.5749905 0.5749905 0.5749905 0.6184155 0.6184155 :EIG00031: 0.6184155 0.7232178 0.7232178 0.7232178 0.7330473 :EIG00036: 0.7330473 0.7884910 0.7884910 0.7884910 0.9752094 :EIG00041: 0.9752094 0.9752094 1.0165289 1.0165289 1.0606001 :EIG00046: 1.0606001 1.0606001 1.1734406 1.2534662 1.2534662 :EIG00051: 1.2534662 1.3936478 1.3936478 1.3936478 1.4909703 :EIG00056: 1.5382629 1.5428550 1.5428550 1.5428550 1.8746329 :EIG00061: 1.8746329 2.0497425 2.0497425 2.0497425 2.1083362 :EIG00066: 2.1495416 2.1495416 2.2018527 2.2018527 2.2018527 :EIG00071: 2.3173054 2.3173054 2.3173054 2.4747091 2.4747091 :EIG00076: 2.4747091 2.5105307 2.5105307 2.5434635 2.5434635 :EIG00081: 2.5434635 2.7228993 2.7228993 2.7228993 2.7759909 :EIG00086: 2.8891144 2.8891144 2.8891144 2.9037871 2.9313421 :EIG00091: 2.9313421 2.9313421 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569004 0.601137 2.00000000 :BAN00027: 27 0.570605 0.627611 2.00000000 :BAN00028: 28 0.570605 0.627611 2.00000000 :BAN00029: 29 0.601952 0.688549 2.00000000 :BAN00030: 30 0.615254 0.688549 2.00000000 :BAN00031: 31 0.618415 0.691350 2.00000000 :BAN00032: 32 0.653870 0.723218 2.00000000 :BAN00033: 33 0.672246 0.723218 2.00000000 :BAN00034: 34 0.672246 0.731750 2.00000000 :BAN00035: 35 0.694552 0.739408 2.00000000 :BAN00036: 36 0.694552 0.742350 2.00000000 :BAN00037: 37 0.749856 0.790513 0.00000000 :BAN00038: 38 0.753700 0.790513 0.00000000 :BAN00039: 39 0.774769 0.889401 0.00000000 :BAN00040: 40 0.774769 0.975209 0.00000000 :BAN00041: 41 0.900773 1.176792 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74235 :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 = 0.81427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1751 0.0240 2.1533 4.2907 0.0000 1.4045 2.5724 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3729 6.1750 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.072412 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7503 0.2186 0.9166 0.4322 0.1566 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.309039 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.197155357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8021036391 = 26.2200908852 sum_i Sigma_oo(i)*n(i)/2= 81.3408567692 *n/2= 81.4290304644 :EORB -1.0662969128 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.508 0.000 0.000 -88.508 :1S 001: 1S -513.042956061 Ry :2S 001: 2S -58.975005665 Ry :2PP001: 2P* -50.676569102 Ry :2P 001: 2P -49.759198674 Ry :3S 001: 3S -5.637420372 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.783 0.000 0.000 165.783 :1S 002: 1S -130.049912731 Ry :2S 002: 2S -9.057810684 Ry :2PP002: 2P* -5.858862503 Ry :2P 002: 2P -5.811373432 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248845 0.000000 14883.056917 14889.305762 :RTO002: 2 7.333929 0.000000 1886.293878 1893.627807 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6843120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0000622 for atom 1 spin 1) 0.0000467 :BIG check (qbig,qrms,qtot) 0.207D-04 0.348D-04 0.467D-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 6.59168 DISTAN 0.0000325 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000100 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.2880 Expected 0.2270 Next 0.7725 All 0.2504 :INFO : Bounds 0.781D-01 0.200D+00 0.129D+00 0.781D-01 :DIRM : MEMORY 8/8 RESCALE 3.340 RED 0.288 PRED 0.227 NEXT 0.772 :INFO : DMIXM and Projections 0.781D-01 0.772D+00 :DIRP : |BROYD|= 0.766D-04 |PRATT|= 0.371D-04 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.737D-04 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6842943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700500 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.644 0.000 0.000 13.644 partial forces :FOR002: 2.ATOM 5.376 0.000 0.000 -5.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.877 7.877 7.877 partial forces :FCA002: 2.ATOM -3.104 -3.104 -3.104 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.877366652 7.877366652 7.877366652 partial forces :FGL002: 2.ATOM -3.103834882 -3.103834882 -3.103834882 partial forces ------- FeSi.scf0 -------- --------- :ITE614:614. 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 = 0.64164E+00 :EFG001: EFG = 2.22733 *10**21 V / m**2 V20 TOT/SRF= 1.92893 0.10499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.11367 0.00000 0.00000 -1.11367 0.00000 0.00000 0.00000 -1.11367 0.00000 0.00000 -1.11367 0.00000 0.00000 0.00000 2.22733 0.00000 0.00000 2.22733 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 = 0.38443E+00 :EFG002: EFG = -3.14952 *10**21 V / m**2 V20 TOT/SRF= -2.72757 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 1.57476 0.00000 0.00000 1.57476 0.00000 0.00000 0.00000 1.57476 0.00000 0.00000 1.57476 0.00000 0.00000 0.00000 -3.14952 0.00000 0.00000 -3.14952 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 102.127 0.000 0.000 102.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 171.197 0.000 0.000 -171.197 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1894338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584975E-03 :DEN : DENSITY INTEGRALS = -5375.918844 (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 -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERY:v0,v0c,v0x -0.84011 0.00000 -0.84011 v5,v5c,v5x -0.84011 0.00000 -0.84011 :VZERX:v0,v0c,v0x 0.14029 0.96497 -0.82468 v5,v5c,v5x 0.14029 0.96497 -0.82468 ------- FeSi.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1570 E(BOTTOM)= -3.219 E(TOP)= -3.095 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si2 :e__0002: OVERALL ENERGY PARAMETER IS 0.5729 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 599LOs: 84 RKM= 7.40 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1550216 -3.1550216 -3.1550216 -3.1509956 -3.1428252 :EIG00006: -3.1428252 -3.1428252 -3.1391416 -3.1391416 -3.1377630 :EIG00011: -3.1377630 -3.1377630 -0.1816229 0.2046451 0.2046451 :EIG00016: 0.2046451 0.4034240 0.4034240 0.4034240 0.5112650 :EIG00021: 0.5112650 0.5112650 0.5394336 0.5586744 0.5586744 :EIG00026: 0.5749911 0.5749911 0.5749911 0.6184160 0.6184160 :EIG00031: 0.6184160 0.7232163 0.7232163 0.7232163 0.7330494 :EIG00036: 0.7330494 0.7884870 0.7884870 0.7884870 0.9752049 :EIG00041: 0.9752049 0.9752049 1.0165264 1.0165264 1.0605999 :EIG00046: 1.0605999 1.0605999 1.1734390 1.2534657 1.2534657 :EIG00051: 1.2534657 1.3936460 1.3936460 1.3936460 1.4909669 :EIG00056: 1.5382618 1.5428530 1.5428530 1.5428530 1.8746316 :EIG00061: 1.8746316 2.0497399 2.0497399 2.0497399 2.1083332 :EIG00066: 2.1495392 2.1495392 2.2018498 2.2018498 2.2018498 :EIG00071: 2.3173042 2.3173042 2.3173042 2.4747082 2.4747082 :EIG00076: 2.4747082 2.5105285 2.5105285 2.5434626 2.5434626 :EIG00081: 2.5434626 2.7228981 2.7228981 2.7228981 2.7759905 :EIG00086: 2.8891129 2.8891129 2.8891129 2.9037846 2.9313396 :EIG00091: 2.9313396 2.9313396 ******************************************************** :KPT : NUMBER OF K-POINTS: 584 ------- FeSi.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.569004 0.601137 2.00000000 :BAN00027: 27 0.570605 0.627609 2.00000000 :BAN00028: 28 0.570605 0.627609 2.00000000 :BAN00029: 29 0.601952 0.688551 2.00000000 :BAN00030: 30 0.615253 0.688551 2.00000000 :BAN00031: 31 0.618416 0.691349 2.00000000 :BAN00032: 32 0.653867 0.723216 2.00000000 :BAN00033: 33 0.672245 0.723216 2.00000000 :BAN00034: 34 0.672245 0.731752 2.00000000 :BAN00035: 35 0.694548 0.739407 2.00000000 :BAN00036: 36 0.694548 0.742347 2.00000000 :BAN00037: 37 0.749853 0.790510 0.00000000 :BAN00038: 38 0.753697 0.790510 0.00000000 :BAN00039: 39 0.774768 0.889399 0.00000000 :BAN00040: 40 0.774768 0.975205 0.00000000 :BAN00041: 41 0.900772 1.176789 0.00000000 Energy to separate low and high energystates: -0.23162 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.74235 :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 = 0.81427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.3467 6.4440 6.1751 0.0240 2.1533 4.2907 0.0000 1.4045 2.5723 2.1983 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9784 -3.1447 0.0001 -3.1430 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3466 0.2266 0.4656 0.3729 6.1750 0.6307 0.0240 0.5305 :VZZ001: EFG INSIDE SPHERE 1 = 2.070351 UP TO R = 2.26000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.840982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.7506 0.9171 0.1570 0.0137 0.3406 0.5765 0.0000 0.0326 0.0523 0.0721 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0003 -3.1481 0.0005 -3.1472 0.0004 -3.1462 0.0002 -3.1455 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: 0.7503 0.2186 0.9166 0.4322 0.1566 0.5687 0.0135 0.6001 :VZZ002: EFG INSIDE SPHERE 2 = -3.308987 UP TO R = 2.00000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -51.197270181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 77.8021036391 = 26.2200908852 sum_i Sigma_oo(i)*n(i)/2= 81.3408567692 *n/2= 81.4290304644 :EORB -1.0662969128 ------- FeSi.scfc -------- 1.ATOM Fe1 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 88.497 0.000 0.000 -88.497 :1S 001: 1S -513.042966690 Ry :2S 001: 2S -58.975014145 Ry :2PP001: 2P* -50.676577937 Ry :2P 001: 2P -49.759207476 Ry :3S 001: 3S -5.637422649 Ry 2.ATOM Si2 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 165.815 0.000 0.000 165.815 :1S 002: 1S -130.049920902 Ry :2S 002: 2S -9.057816406 Ry :2PP002: 2P* -5.858868395 Ry :2P 002: 2P -5.811379316 Ry ------- FeSi.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.248829 0.000000 14883.057110 14889.305940 :RTO002: 2 7.333947 0.000000 1886.293900 1893.627847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6617545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6842942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0000690 for atom 1 spin 1) 0.0000472 :BIG check (qbig,qrms,qtot) 0.230D-04 0.368D-04 0.472D-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 6.59169 DISTAN 0.0000303 :CHARG: CLM CHARGE TOTAL 0.97740 DISTAN 0.0000103 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9798 Expected 0.7725 Next 0.4075 All 1.0038 :INFO : Bounds 0.778D-01 0.200D+00 0.245D+00 0.778D-01 :DIRM : MEMORY 8/8 RESCALE 3.214 RED 0.980 PRED 0.772 NEXT 0.407 :INFO : DMIXM and Projections 0.778D-01 0.407D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.331D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.353D-03 |PRATT|= 0.730D-04 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6842949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.630 0.000 0.000 13.630 partial forces :FOR002: 2.ATOM 5.382 0.000 0.000 -5.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.869 7.869 7.869 partial forces :FCA002: 2.ATOM -3.107 -3.107 -3.107 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.869283749 7.869283749 7.869283749 partial forces :FGL002: 2.ATOM -3.107298983 -3.107298983 -3.107298983 partial forces